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"[122]":{"id":"[122]",
"label":"38j. (2-amino-1\u03bb4-pyridin-1-yl)tris(3,4,5-trifluorophenoxy)borate. 19F",
"description":"Primary spectrometer NMR Data",
"doi":"10.14469/HPC/14975",
"propertyPrefix":"IFD.property.dataobject.fairspec",
"properties":{"nmr.expt_description":"1D",
"nmr.expt_nucl1":"19F",
"nmr.expt_solvent":"tBuOAc"},
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"compounds":{"ifdType":"org.iupac.fairdata.contrib.fairspec.FAIRSpecCompoundCollection",
"ifdTypeExtends":"org.iupac.fairdata.derived.IFDStructureDataAssociationCollection;org.iupac.fairdata.core.IFDAssociationCollection",
"id":"compounds",
"itemType":"org.iupac.fairdata.contrib.fairspec.FAIRSpecCompoundAssociation",
"itemTypeExtends":"org.iupac.fairdata.derived.IFDStructureDataAssociation;org.iupac.fairdata.core.IFDAssociation",
"itemsByID":{"3":{"id":"3",
"label":"3. N-benzylbenzamide",
"description":"Synthesised according to the general procedure, using 5 mol% or 2 mol% catalyst loading. Purified by flash column chromatography (EtOAc:Cyclohexane 30% \u00e0 60%). Analytical data in accordance with literature reports.5 Yield = 923 mg white solid, 4.37 mmol, 87%\\n1H NMR (700 MHz, CDCl3): \u03b4 (ppm) = 7.79 (d, J = 7.6 Hz, 2H), 7.50 (t, J = 7.3 Hz, 1H), 7.43 (t, J = 7.6 Hz, 2H), 7.36 (m, 4H), 7.33-7.28 (m, 1H), 6.46 (s, 1H), 4.65 (d, J = 5.6 Hz, 2H).\\n13C NMR (176 MHz, CDCl3): \u03b4 (ppm) = 167.48, 138.31, 134.52, 131.70, 128.94, 128.74, 128.07, 127.78, 127.09, 44.28.\\nHRMS [C14H13NO+H]+ Expected 212.1081 Observed 212.1068\\nMelting point: 92-93 \u00b0C",
"doi":"10.14469/HPC/14636",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14636",
"itemsByID":{"structures":["[1]",
"[2]"],
"spectra":["[1]",
"[2]"]}},
"4":{"id":"4",
"label":"4. 2-(3-fluorophenyl)-N-(pyridin-2-yl)acetamide",
"description":"Raw Spectrometer data",
"doi":"10.14469/HPC/14710",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14710",
"itemsByID":{"structures":["[3]",
"[4]",
"[5]"],
"spectra":["[3]",
"[4]",
"[5]"]}},
"5":{"id":"5",
"label":"5. N-(2-(dimethylamino)-5-(trifluoromethyl)phenyl)-2-phenylacetamide",
"description":"Synthesised according to the general procedure, purified by flash column chromatography (EtOAc:Cyclohexane 5% \u00e0 50%). Yield = 1.32 g pale pink solid, 4.09 mmol, 82%\\n1H NMR (700 MHz, CDCl3): \u03b4 (ppm) = 8.69 (d, J = 1.6 Hz, 1H), 8.34 (s, 1H), 7.41 (m, 2H), 7.35 (m, 3 H), 7.25 (dd, J = 7.9, 1.3 Hz, 1H), 7.10 (d, J = 8.2 Hz, 1H), 3.79 (s, 2H), 2.35 (s, 6H).\\n13C NMR (176MHz, CDCl3): \u03b4 (ppm) = 169.3, 145.8, 134.6, 133.5, 129.8, 129.3, 127.8, 126.8 (q, JC-F = 32.5 Hz), 124.3 (q, JC-F = 271.8 Hz), 120.7 (q, JC-F\u00ac = 3.8 Hz), 120.0, 116.2 (q, JC-F = 3.8 Hz), 45.5, 44.0.\\n19F NMR (659 MHz, CDCl3) \u03b4 (ppm) = \u221262.15 (s).\\nHRMS [C17H17F3N2O + H]+ : Expect 323.1371 observe 323.1360\\n\u03bdmax (solid/cm-1): 3285, 3075, 3038, 2985, 2945, 2870, 2840, 2795, 1664, 1614, 1585, 1531, 1481, 1468, 1425.\\nMelting point: 86 \u2013 88 \u00b0C",
"doi":"10.14469/HPC/14711",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14711",
"itemsByID":{"structures":["[6]",
"[7]",
"[8]"],
"spectra":["[6]",
"[7]",
"[8]"]}},
"6":{"id":"6",
"label":"6. 2-phenyl-N-(quinolin-8-yl)acetamide",
"description":"Synthesised according to the general procedure. Purified by flash column chromatography (EtOAc : Cyclohexane 10% \u00e0 30%). Yield = 1.16g off-white solid, 4.42 mmol, 88%. Analytical data is in accordance with literature reports.6\\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 9.92 (s, 1H), 8.76 (d, J = 7.5 Hz, 1H), 8.69 (dd, J = 4.2, 1.5 Hz, 1H), 8.11 (dd, J = 8.2, 1.4 Hz, 1H), 7.51 (t, J = 7.9 Hz, 1H), 7.47 (dd, J = 8.1, 1 Hz, 1H), 7.45 (d, J = 7.5 Hz, 2H), 7.40 (m, 3H), 7.33 (t, J = 7.3 Hz, 1H), 3.90 (s, 2H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 169.7, 148.2, 138.5, 136.5, 134.8, 134.59, 129.7, 129.1, 128.0, 127.5, 127.5, 121.75, 121.7, 116.6, 45.5 \\nHRMS [C17H14N2O+H]+ : Expected 263.1179, Observed 263.1178\\nMelting point : 71 - 73 \u00b0C",
"doi":"10.14469/HPC/14712",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14712",
"itemsByID":{"structures":["[9]",
"[10]"],
"spectra":["[9]",
"[10]"]}},
"7":{"id":"7",
"label":"7. N-benzyl-1H-indazole-3-carboxamide",
"description":"Synthesised according to the general procedure, reaction time 44 hrs. Purified by flash column chromatography (MeOH in DCM, 0% \u00e0 4%), isolated as a white solid. Yield = 1.11 g, 4.4 mmol, 88%.\\n1H NMR (700 MHz, DMSO) \u03b4 (ppm) = 13.59 (s, 1H), 8.96 (t, J = 6.3 Hz, 1H), 8.17 (d, J = 8.1 Hz, 1H), 7.61 (d, J = 8.5 Hz, 1H), 7.40 (t, J = 7.3 Hz, 1H), 7.35 (d, J = 7.5 Hz, 2H), 7.31 (t, J = 7.6 Hz, 2H), 7.22 (m, 2H), 4.49 (d, J = 6.3 Hz, 2H)\\n13C NMR (176 MHz, DMSO) \u03b4 (ppm) = 162.4, 141.1, 140.0, 138.2, 128.3, 127.3, 126.7, 126.5, 122.1, 121.6, 121.6, 110.7, 41.9.\\nHRMS [C15H13N3O+H]+ : Expected 252.1131, observed 252.1135\\n\u03bdmax (solid/cm-1): 3406, 3160, 3125, 3083, 3053, 3026, 2916, 1644, 1535, 1505, 1469, 1452, 1429\\nMelting point : 169 \u2013 170 \u00b0C",
"doi":"10.14469/HPC/14713",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14713",
"itemsByID":{"structures":["[11]",
"[12]"],
"spectra":["[11]",
"[12]"]}},
"8":{"id":"8",
"label":"8. tert-butyl 4-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate amide.",
"description":"Synthesised according to the general procedure. Purified by flash column chromatography (EtOAc : Cyclohexane 10% \u00e0 50%). Yield = 1.38g brown solid, 3.88 mmol, 78%. Analytical data is in accordance with literature reports.7\\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 9.94 (s, 1H), 8.80 (dd, J = 4.2, 1.4 Hz, 1H), 8.77 (dd, J = 7.4, 0.9 Hz, 1H), 8.16 (dd, J = 8.2, 1.4 Hz, 1H), 7.53 (t, J = 7.8 Hz, 1H), 7.50 (dd, J = 8.1, 1.2 Hz, 1H), 7.46 (dd, J = 8.3, 4.2 Hz, 1H), 4.22 (br s, 2H), 2.86 (br s, 2H), 2.62 (tt, J = 11.5, 3.7 Hz, 1H), 2.03 (d, J = 11.3 Hz, 2H), 1.83 (qd, J = 12.2, 3.6 Hz, 2H), 1.48 (s, 9H)\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 173.1, 154.9, 148.3, 138.6, 136.6, 134.5, 128.1, 127.6, 121.8, 121.7, 116.7, 79.8, 44.9, 43.8, 43.1, 28.9, 28.6. \\nHRMS [C20H25N\u00ac3O3+H]+: Calculated 356.1969, Observed 356.1964\\nMelting point: 103 \u2013 105 \u00b0C",
"doi":"10.14469/HPC/14714",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14714",
"itemsByID":{"structures":["[13]",
"[14]"],
"spectra":["[13]",
"[14]"]}},
"9":{"id":"9",
"label":"9. N-(2-(dimethylamino)ethyl)-2-phenylacetamide",
"description":"Synthesised according to the general procedure. Purified by flash column chromatography (MeOH in DCM, 5 \u00e0 25 %, plus 1% NEt3). Yield = 926 mg cream coloured hygroscopic solid, 4.49 mmol, 90%.\\n1H NMR (600 MHz, CDCl3) \u03b4 (ppm) = 7.33 (m, 2H), 7.27 (m, 3 H), 6.03 (s, 1H), 3.55 (s, 2H), 3.28 (q, J = 5.8 Hz, 2H), 2.33 (t, J = 6.0 Hz, 2H), 2.15 (s, 6 H).\\n13C NMR (151 MHz, CDCl3) \u03b4 (ppm) = 171.1, 135.2, 129.4, 128.9, 127.2, 57.5, 45.2, 43.8, 37.1.\\nHRMS [C12H18N2O + H]+ ; Calculated 207.1492, observed 207.1488\\n\u03bdmax (solid/cm-1): 3921, 3080, 3060, 3027, 2982, 2976, 2941, 2815, 2761, 1636, 1550, 1493, 1466, 1452, 1446",
"doi":"10.14469/HPC/14715",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14715",
"itemsByID":{"structures":["[15]",
"[16]"],
"spectra":["[15]",
"[16]"]}},
"10":{"id":"10",
"label":"10. 2-phenyl-N-(1H-pyrazol-3-yl)acetamide",
"description":"Synthesised according to the general procedure. Purified by recrystallisation from hot methanol/water (2:1, 21 ml). Yield = 753 mg white needle crystals, 3.75 mmol, 75%. Analytical data is in accordance with literature reports.8\\n1H NMR (700 MHz, DMSO) \u03b4(ppm) = 12.30 (s, 1H), 10.59 (s, 1H), 7.56 (s, 1H), 7.30 (m, 4H), 7.22 (t, J = 6.7 Hz, 1H), 6.46 (s, 1H), 3.59 (s, 2H).\\n13C NMR (176 MHz, DMSO) \u03b4(ppm) = 168.2, 147.4, 136.2, 129.1, 128.6, 128.3, 126.5, 95.9, 42.5.\\nHRMS [C11H11N3O+H]+ : Expected 202.0975 Observed 202.0971\\nMelting point: 150 \u2013 152 \u00b0C",
"doi":"10.14469/HPC/14716",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14716",
"itemsByID":{"structures":["[17]",
"[18]"],
"spectra":["[17]",
"[18]"]}},
"11":{"id":"11",
"label":"11. N-phenylpicolinamide",
"description":"Synthesised according to the general procedure. After aqueous work-up, the crude oil was triturated with pentane and dried under vacuum to yield an orange/brown crystalline solid. Yield = 427 mg, 43%. Analytical data is in accordance with literature reports.9\\n1H NMR (700 MHz, CDCl3) \u03b4(ppm) = 10.04 (s, 1H), 8.61 (d, J = 4.1 Hz, 1H), 8.31 (d, J = 7.8 Hz, 1H), 7.91 (t, J = 7.6 Hz, 1H), 7.79 (d, J = 7.9 Hz, 2H), 7.48 (dd, J = 7.7, 5.1 Hz, 1H), 7.39 (t, J = 7.7 Hz, 2H), 7.15 (t, J = 7.4 Hz, 1H).\\n13C NMR (176 MHz, CDCl3) \u03b4(ppm) = 162.1, 149.9, 148.0, 137.9, 137.9, 129.2, 126.6, 124.5, 122.6, 119.8.\\nHRMS [C12H10N2O+H]+ : Expected 199.0866 Observed 199.0866\\nMelting point: 71 \u2013 73 \u00b0C",
"doi":"10.14469/HPC/14717",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14717",
"itemsByID":{"structures":["[19]",
"[20]"],
"spectra":["[19]",
"[20]"]}},
"12":{"id":"12",
"label":"12. N-(3-bromophenyl)-1H-pyrazole-3-carboxamide",
"description":"Synthesised according to the general procedure, using toluene as the reaction solvent with 24 hours reaction time. Purified by recrystallisation on cooling of the reaction mixture, followed by washing with toluene (2 x 10 ml) and trituration with Et2O (2 x 10 ml). Further pure material is isolated from the mother liquor by recrystallisation from hot toluene. Yield = 857 mg white solid, 3.22 mmol, 64%. \\n1H NMR (700 MHz, DMSO-d6) (major component) \u03b4(ppm) = 13.45 (s, 1H), 10.24 (s, 1H), 8.15 (s, 1H), 7.90 (s, 1H), 7.81 (d, J = 7.5 Hz, 1H), 7.25 (m, 2H), 6.77 (s, 1H).\\n13C NMR (176 MHz, DMSO-d6) \u03b4(ppm) = 160.8, 146.4, 140.6, 130.6 (2C, overlapping peaks), 125.9, 122.4, 121.4, 119.0, 105.9\\nHRMS [C10H9ON3Br + H]+ : Expect 265.9924, Observed 265.9927\\n\u03bdmax (solid/cm-1): 3368, 3283, 1676, 1585, 1532, 1478, 1450, 1433\\nMelting Point : 146 \u2013 149 \u00b0C",
"doi":"10.14469/HPC/14718",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14718",
"itemsByID":{"structures":["[21]",
"[22]"],
"spectra":["[21]",
"[22]"]}},
"13":{"id":"13",
"label":"13. N-benzylpicolinamide",
"description":"Synthesised according to the general procedure using 5 mol % borate catalyst. Purified by flash column chromatography (EtOAc : Cyclohexane 20% \u00e0 40%). Yield = 1.022g white solid 4.82 mmol, 96%. Analytical data is in accordance with literature reports.10\\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 8.52 (d, J = 4.7 Hz, 1H), 8.40 (s, 1H), 8.24 (d, J = 7.8 Hz, 1H), 7.85 (td, J = 7.7, 1.7 Hz, 1H), 7.42 (ddd, J = 7.6, 4.7, 1.1 Hz, 1H), 7.35 (m, 4H), 7.28 (tt, J = 7.2, 1.4 Hz, 1H), 4.67 (d, J = 6.2 Hz, 2H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 164.3, 149.9, 148.2, 138.4, 137.6, 128.8, 128.0, 127.6, 126.4, 122.5, 43.6.\\nHRMS [C13H12N2O+H]+ ; expected : 213.1022, observed : 213.1021\\nMelting point : 75 \u2013 76 \u00b0C",
"doi":"10.14469/HPC/14719",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14719",
"itemsByID":{"structures":["[23]",
"[24]"],
"spectra":["[23]",
"[24]"]}},
"14":{"id":"14",
"label":"14. N-benzyl-2-(2-chlorophenyl)-2-hydroxyacetamide",
"description":"Synthesised according to the general procedure, with 40 hours reaction time. Purified by flash column chromatography (EtOAc : Hexanes 30 \u00e0 70 %). Yield = 638 mg white solid, 2.32 mmol, 46%. Analytical data is in accordance with literature values.11\\n1H NMR (700 MHz, CDCl3): \u03b4 (ppm) = 7.47 (dd, J = 7.7, 1.8 Hz, 1H), 7.38 (dd, J = 7.8, 1.3 Hz, 1H), 7.30 (m, 3H), 7.26 (m, 2H), 7.17 (d, J = 7.8 Hz, 2H), 6.55 (br s, 1H), 5.55 (d, J = 4.6 Hz, 1H), 4.51 (dd, J = 14.9, 5.9 Hz, 1H), 4.42 (dd, J = 14.9, 5.8 Hz, 1H), 4.10 (d, J = 4.6 Hz, 1H).\\n13C NMR (176 MHz, DMSO-d6): \u03b4 (ppm) = 171.3, 139.6, 139.1, 132.7, 129.3, 129.2, 129.0, 128.2, 127.3, 127.1, 126.7, 70.5, 42.0.\\nHRMS [C15H14ClNO2 + H+] : Calculated 276.0786, observed 276.0789\\nMelting point: 81 \u2013 84 \u00b0C",
"doi":"10.14469/HPC/14720",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14720",
"itemsByID":{"structures":["[25]",
"[26]"],
"spectra":["[25]",
"[26]"]}},
"15":{"id":"15",
"label":"15. N-cyclohexylpicolinamide",
"description":"Synthesised according to the general procedure, purified by flash column chromatography (Acetone : cyclohexane 20% \u00e0 80%). Yield 623 mg white powder, 62%. Data is in accordance with reported values.13 \\n1H NMR (400 MHz, DMSO) \u03b4 (ppm) = 13.30 (br s, 1H), 8.75 (br s, 1H), 7.78 (br s, 1H), 7.34 \u2013 7.28 (m, 4H), 7.28 \u2013 7.20 (m, 1H), 6.69 (br s, 1H), 4.43 (d, J = 6.3 Hz, 2H).\\n13C NMR (151 MHz, DMSO) \u03b4 (ppm) = 161.6, 146.5, 139.9, 130.1, 128.3 (2C, overlapping peaks), 127.3 (2C, overlapping peaks), 126.7, 105.1, 41.9.\\nHRMS [C11H11N3O+H]+ : Expect 202.0975, Observe 202.0978\\nMelting point: 140 \u2013 145 \u00b0C",
"doi":"10.14469/HPC/14721",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14721",
"itemsByID":{"structures":["[27]",
"[28]"],
"spectra":["[27]",
"[28]"]}},
"16":{"id":"16",
"label":"16. N-benzyl-1H-pyrazole-3-carboxamide",
"description":"Synthesised according to the general procedure, purified by flash column chromatography (Acetone : cyclohexane 20% \u00e0 80%). Yield 623 mg white powder, 62%. Data is in accordance with reported values.13 \\n1H NMR (400 MHz, DMSO) \u03b4 (ppm) = 13.30 (br s, 1H), 8.75 (br s, 1H), 7.78 (br s, 1H), 7.34 \u2013 7.28 (m, 4H), 7.28 \u2013 7.20 (m, 1H), 6.69 (br s, 1H), 4.43 (d, J = 6.3 Hz, 2H).\\n13C NMR (151 MHz, DMSO) \u03b4 (ppm) = 161.6, 146.5, 139.9, 130.1, 128.3 (2C, overlapping peaks), 127.3 (2C, overlapping peaks), 126.7, 105.1, 41.9.\\nHRMS [C11H11N3O+H]+ : Expect 202.0975, Observe 202.0978\\nMelting point: 140 \u2013 145 \u00b0C",
"doi":"10.14469/HPC/14722",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14722",
"itemsByID":{"structures":["[29]",
"[30]"],
"spectra":["[29]",
"[30]"]}},
"17":{"id":"17",
"label":"17. N-(2-(dimethylamino)phenyl)-2-phenylacetamide",
"description":"Synthesised according to the general procedure. Purified by flash column chromatography (EtOAc : cyclohexane 10 % \u00e0 30%). Yield = 1.16 g pale pink solid 4.46 mmol, 91%.\\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 8.48 (s, 1H), 8.35 (d, J = 8.1 Hz, 1H), 7.40 (t, J = 7.5 Hz, 2H), 7.35 (m, 3H), 7.07 (m, 2H), 6.99 (t, J = 7.5 Hz, 1H), 3.77 (s, 2H), 2.33 (s, 6H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 169.1, 142.9, 135.0, 133.5, 129.8, 129.2, 127.6, 125.1, 123.8, 120.0, 119.1, 45.6, 44.5.\\nHRMS [C16H18N2O+H]+ ; Expected = 255.1492, Observed = 255.1496\\n\u03bdmax (solid/cm-1): 3266, 3029, 2977, 2940, 2854, 2825, 2785, 1665, 1591, 1509, 1492, 1474, 1452, 1416\\nMelting point: 46 \u2013 48 \u00b0C",
"doi":"10.14469/HPC/14723",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14723",
"itemsByID":{"structures":["[31]",
"[32]"],
"spectra":["[31]",
"[32]"]}},
"18":{"id":"18",
"label":"18. 2-(3-fluorophenyl)-N-(pyridin-3-yl)acetamide",
"description":"Rsw spectrometer NMR data",
"doi":"10.14469/HPC/14724",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14724",
"itemsByID":{"structures":["[33]",
"[34]",
"[35]"],
"spectra":["[33]",
"[34]",
"[35]"]}},
"19":{"id":"19",
"label":"19. tert-butyl 4-(pyridin-3-ylcarbamoyl)piperidine-1-carboxylate amide.",
"description":"Raw spectrometer NMR Data",
"doi":"10.14469/HPC/14725",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14725",
"itemsByID":{"structures":["[36]",
"[37]"],
"spectra":["[36]",
"[37]"]}},
"20":{"id":"20",
"label":"20. N-(3,5-bis(trifluoromethyl)phenyl)-5-bromofuran-2-carboxamide",
"description":"Synthesised according to the general procedure using toluene as the reaction solvent, reaction for 24 hours. Purified by flash column chromatography (EtOAc 5% \u00e0 25% in cyclohexane) Yield = 1.62 g cream solid, 81%. \\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 8.25 (s, 1H), 8.18 (s, 2H), 7.65 (s, 1H), 7.25 (d, J = 3.6 Hz, 1H), 6.55 (d, J = 3.6 Hz, 1H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 155.1, 148.4, 138.7, 132.7 (q, JC-F = 33.6 Hz), 126.0, 123.1 (q, JC-F = 272.9 Hz), 119.8 (q, JC-F = 3.7 Hz), 119.0, 118.1 (sept, JC-F = 3.7 Hz), 115.2.\\n19F NMR (659 MHz, CDCl3) \u03b4 (ppm) = \u221263.04 (s, 1F)\\nHRMS [C13H6F6NO2Br + H]+ : Expect 401.9559, observed 401.9570 \\n\u03bdmax (solid/cm-1): 3297, 3095, 1657, 1628, 1586, 1547, 1467, 1439\\nMelting point: 121 \u2013 122 \u00b0C",
"doi":"10.14469/HPC/14726",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14726",
"itemsByID":{"structures":["[38]",
"[39]"],
"spectra":["[38]",
"[39]"]}},
"21":{"id":"21",
"label":"21. N-(3-bromophenyl)benzamide",
"description":"Synthesised according to the general procedure, using toluene as the reaction solvent. Purified by flash column chromatography (EtOAc:Cyclohexane 5 \u00e0 30 %). Yield = 1.16g white solid, 84%. Analytical data is in accordance with literature reports.14\\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 7.99 (s, 1H), 7.90 (t, J = 1.9 Hz, 1H), 7.83 (m, 2H), 7.54 (m, 2H), 7.46 (t, J = 7.8 Hz, 2H), 7.26 (m, 1H), 7.20 (t, J = 8.0 Hz, 1H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 166.0, 139.3, 134.6, 132.2, 130.5, 129.0, 127.7, 127.2, 123.3, 122.8, 118.9.\\nHRMS [C13H10NOBr+H]+ : Expected 276.0024, Observed 276.0015\\nMelting point: 133 - 135 \u00b0C",
"doi":"10.14469/HPC/14731",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14731",
"itemsByID":{"structures":["[40]",
"[41]"],
"spectra":["[40]",
"[41]"]}},
"22":{"id":"22",
"label":"22. N-(3,5-bis(trifluoromethyl)phenyl)-2-phenylacetamide",
"description":"Synthesised according to the general procedure using toluene as reaction solvent, with 46 hours reaction time. Purified by flash column chromatography (EtOAc : Cyclohexane 5 \u00e0 50%). Yield = 1.625 g white solid, 94%. Analytical data is in accordance with literature reports.12\\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 7.93 (s, 2H), 7.58 (s, 1H), 7.43 (t, J = 7.4 Hz, 2H), 7.38 (m, 2H), 7.33 (d, J = 7.6 Hz, 2H), 3.78 (s, 2H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 169.6, 139.1, 133.6, 132.5 (q, JC-F = 33.6 Hz), 129.6, 129.6, 128.3, 123.12 (q, JC-F = 272.8 Hz), 119.6 (m), 117.9 (sept, JC-F = 3.6 Hz), 44.9\\n19F NMR (659 MHz, CDCl3) \u03b4 (ppm) = \u221263.04.\\nHRMS [C16H10NOF6]- : Expected 346.0672, observed 346.0668\\nMelting point: 126 \u2013 127 \u00b0C",
"doi":"10.14469/HPC/14732",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14732",
"itemsByID":{"structures":["[42]",
"[43]",
"[44]"],
"spectra":["[42]",
"[43]",
"[44]"]}},
"23":{"id":"23",
"label":"23. N-allyl-N,2-diphenylacetamide",
"description":"Synthesised according to the general procedure using toluene as reaction solvent for 23 hours. Purified by flash column chromatography (EtOAc 20% \u00e0 60% in cyclohexane) Yield = 440 mg brown oil, 42%. Analytical data is in accordance with reported literature values.15 \\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 7.29 (d, J = 7.5 Hz, 2H), 7.24-7.20 (m, 3H), 7.16-7.12 (m, 3H), 7.03 (d, J = 7.9Hz, 2H), 3.50 (s, 3H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 170.8, 145.0, 136.0, 129.7, 129.3, 128.8, 127.9, 127.0, 126.6, 38.5.",
"doi":"10.14469/HPC/14733",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14733",
"itemsByID":{"structures":["[45]",
"[46]"],
"spectra":["[45]",
"[46]"]}},
"24":{"id":"24",
"label":"24. N-methyl-N-phenylbenzamide",
"description":"Raw spectrometer NMR Data",
"doi":"10.14469/HPC/14734",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14734",
"itemsByID":{"structures":["[47]",
"[48]"],
"spectra":["[47]",
"[48]"]}},
"25":{"id":"25",
"label":"25. N-cyclohexylcyclopropanecarboxamide",
"description":"Synthesised according to the general procedure. Purified by flash column chromatography (EtOAc : cyclohexane, 25% \u00e0 85%). Yield = 812 mg white solid, 97%. Data in accordance with previous literature reports.16\\n1H NMR (700 MHz, CDCl3): \u03b4 (ppm) = 5.54 (s, 1H), 3.77 (tdt, J = 12 Hz, 11 Hz, 4 Hz, 1H), 1.91 (dddd, J = 12.5 Hz, 4 Hz, 3.9 Hz, 3.5 Hz, 2H), 1.69 (dtt, J = 13.5, 3.9, 3.9 Hz, 2H), 1.60 (dtt, J = 12.0, 3.9, 3.9 Hz, 1 H), 1.34 (qt, J = 12.1 Hz, 3.5 Hz, 2H), 1.27 (tt, J = 7.9 Hz, 4.4 Hz, 1H), 1.08-1.18 (m, 3H), 0.93 (dtd, J = 4.4 Hz, 3.9 Hz, 3.1 Hz, 2H), 0.69 (dtd, J = 7.9 Hz, 3.9 Hz, 3.1 Hz, 2H).\\n13C NMR (176 MHz, CDCl3): \u03b4 (ppm) = 172.6, 48.4, 33.5, 25.7, 25.1, 15.0, 7.1 \\nHRMS : [C10H17ON + H]+ : Expected = 168.1383, found 168.1388\\nMelting point : 137 \u2013 138 \u00b0C",
"doi":"10.14469/HPC/14735",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14735",
"itemsByID":{"structures":["[49]",
"[50]"],
"spectra":["[49]",
"[50]"]}},
"26":{"id":"26",
"label":"26. N-((3s,5s,7s)-adamantan-1-yl)-2-phenylacetamide",
"description":"Synthesised according to the general procedure. Purified by flash column chromatography (EtOAc 10% \u00e0 50% in cyclohexane) Yield = 67 mg white solid, 5%. Data is in accordance with previous literature values.17\\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 7.34 (t, J = 7.4 Hz, 1H), 7.27 (t, J = 7.4 Hz, 2H), 7.24 (d, J = 7.5 Hz, 2H), 5.02 (s, 1H), 3.47 (s, 2H), 2.00 \u2013 2.05 (m, 3H), 1.88 \u2013 1.92 (m, 6H), 1.64 (t, J = 3.0 Hz, 6H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 170.2, 135.7, 129.4, 129.0, 127.2, 52.0, 45.2, 41.6, 36.4, 29.5.\\nHRMS : [C18H23ON + H]+ : Expected = 270.1852, found 270.1855",
"doi":"10.14469/HPC/14736",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14736",
"itemsByID":{"structures":["[51]",
"[52]"],
"spectra":["[51]",
"[52]"]}},
"27":{"id":"27",
"label":"27. (S)-N-(1-phenylethyl)pivalamide",
"description":"Synthesised according to the general procedure. Purified by flash column chromatography (EtOAc 15 % \u00e0 60 % in cyclohexane). Yield = 763 mg white solid, 74%. Analytical data is in accordance with literature reports.18\\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 7.33 (t, J = 7.6 Hz, 2H), 7.29 (d, J = 7.4 Hz, 2H), 7.25 (t, J = 7.2 Hz, 1H), 5.82 (s, 1H), 5.10 (qn, J = 7.1 Hz, 1H), 1.48 (d, J = 6.9 Hz, 3H), 1.20 (s, 9H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 177.6, 143.6, 128.8, 127.4, 126.16, 48.6, 38.7, 27.7, 21.9\\nHRMS [C13H19NO+H]+ : Expected 206.1539, observed 206.1535\\nMelting point: 118 \u2013 119 \u00b0C",
"doi":"10.14469/HPC/14737",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14737",
"itemsByID":{"structures":["[53]",
"[54]"],
"spectra":["[53]",
"[54]"]}},
"28":{"id":"28",
"label":"28. tert-butyl (R)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate amide.",
"description":"Raw spectrometer NMR data",
"doi":"10.14469/HPC/14738",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14738",
"itemsByID":{"structures":["[55]",
"[56]"],
"spectra":["[55]",
"[56]"]}},
"29":{"id":"29",
"label":"29. tert-butyl (S)-2-(naphthalen-1-ylcarbamoyl)pyrrolidine-1-carboxylate amide.",
"description":"Raw spectrometer NMR data",
"doi":"10.14469/HPC/14739",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14739",
"itemsByID":{"structures":["[57]",
"[58]"],
"spectra":["[57]",
"[58]"]}},
"30":{"id":"30",
"label":"30. (S)-2-amino-N-benzyl-3-methylbutanamide",
"description":"Raw NMR Data",
"doi":"10.14469/HPC/14948",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14948",
"itemsByID":{"structures":["[59]",
"[60]"],
"spectra":["[59]",
"[60]"]}},
"31":{"id":"31",
"label":"31. N-(pyridin-2-yl)-2-(thiophen-3-yl)acetamide",
"description":"Synthesised according to the general procedure. Purified by flash column chromatography. Yield = 866 mg, off white solid, 79%. Data is in accordance with previous reports.19\\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 8.27 (s, 1H), 8.22 (m, 2H), 7.69 (ddd, J = 8.4 ,7.5, 1.9 Hz, 1H), 7.36 (dd, J = 4.9, 3.0 Hz, 1H), 7.20 (m, 1H), 7.06 (dd, J = 4.9, 1.3 Hz, 1H), 7.02 (ddd, J = 7.4, 4.9, 0.9 Hz, 1H), 3.78 (s, 2H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 169.3, 151.4, 147.9, 138.6, 133.9, 128.5, 127.2, 124.0, 120.1, 114.2, 39.4.\\nHRMS [C11H10N2OS+H]+ ; expected : 219.0587, observed : 219.0585 \\nMelting point: 108 \u2013 109 \u00b0C",
"doi":"10.14469/HPC/14740",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14740",
"itemsByID":{"structures":["[61]",
"[62]"],
"spectra":["[61]",
"[62]"]}},
"32":{"id":"32",
"label":"32. tert-butyl 4-(pyridin-2-ylcarbamoyl)piperidine-1-carboxylate amide",
"description":"Synthesised according to the general procedure, reaction for 41 hours. Purified by flash column chromatography (EtOAc in cyclohexane, 15 \u00e0 85%). Yield = 1.20 g, white solid, 79%. \\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 8.72 (s, 1H), 8.24 (dd, J = 4.9, 1.0 Hz, 1H), 8.20 (d, J = 8.3 Hz, 1H), 7.69 (ddd, J = 8.3, 7.3, 1.9 Hz, 1H), 7.03 (ddd, J = 7.3, 4.9, 0.8 Hz, 1H), 4.14 (br s, 2H), 2.72 (br s, 2H), 2.38 (m, 1H), 1.84 (br d, J = 11.4 Hz, 2H), 1.72 (qd, J = 12.3, 4.1 Hz, 2H), 1.44 (s, 9H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 173.4, 154.8, 151.7, 147.7, 138.7, 120.0, 114.6, 79.8, 44.3, 43.6, 42.9, 28.6.\\nHRMS [C17H23N3O3+H]+ : Calculated 306.1812 Observed 306.1809\\n\u03bdmax (solid/cm-1): 3312, 2978, 2947, 2925, 2847, 1672, 1578, 1528, 1458, 1420.\\nMelting point: 156 \u2013 157 \u00b0C",
"doi":"10.14469/HPC/14741",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14741",
"itemsByID":{"structures":["[63]",
"[64]"],
"spectra":["[63]",
"[64]"]}},
"33":{"id":"33",
"label":"33. N-(pyridin-2-yl)pivalamide",
"description":"Synthesised according to the general procedure, reaction for 45 hours. Purified by flash column chromatography, (EtOAc in cyclohexane, 10 \u00e0 50 %). Yield = 535 mg white solid, 60 %.\\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 8.26 \u2013 8.24 (m, 1H), 8.24 \u2013 8.22 (m, 1H), 8.02 (s, 1H), 7.69 (ddd, J = 8.3, 7.3, 1.9 Hz, 1H), 7.02 (ddd, J = 7.3, 4.9, 0.9 Hz, 1H), 1.32 (s, 9H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 177.2, 151.7, 147.8, 138.5 119.8, 114.0, 39.9, 27.6.\\nHRMS [C10H14N2O + H]+ : Expected 179.1179, observed 179.1181\\nMelting point: 71 \u2013 72 \u00b0C",
"doi":"10.14469/HPC/14742",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14742",
"itemsByID":{"structures":["[65]",
"[66]"],
"spectra":["[65]",
"[66]"]}},
"34":{"id":"34",
"label":"34. N-(pyridin-2-yl)benzamide",
"description":"Synthesised according to the general procedure, reaction for 44 hours. Purified by flash column chromatography (EtOAc in hexanes, 10% \u00e0 70%). Yield = 402 mg crystalline white solid, 40%. Analytical data is in accordance with literature reports.20\\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 8.91 (s, 1H), 8.40 (dt, J = 8.4 Hz, 1 Hz, 1H), 8.20 (dd, J = 5 Hz, 1 Hz), 1 H), 7.91-7.93 (m, 2H), 7.75 (ddd, J = 8.4, 7.4, 1.9 Hz, 1H), 7.56 (tt, J = 7.4, 1.2 Hz, 1H), 7.48 (t, 7.8 Hz, 2H), 7.04 (ddd, J = 7.3, 4.9, 1 Hz, 1H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = \u03b4 166.1, 151.8, 147.9, 138.7, 134.5, 132.4, 128.9, 127.5, 120.0, 114.5.\\nHRMS [C12H10N\u00acO2+H]+: Calculated = 199.0866, found 199.0865\\nMelting point: 78 \u2013 82 \u00b0C",
"doi":"10.14469/HPC/14743",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14743",
"itemsByID":{"structures":["[67]",
"[68]"],
"spectra":["[67]",
"[68]"]}},
"35":{"id":"35",
"label":"35. N-(pyridin-2-yl)picolinamide",
"description":"Synthesised according to the general procedure, reaction time 42 hrs. Purified by flash column chromatography (EtOAc in hexanes, 10% \u00e0 100%). Yield = 200 mg white solid, 20%. Analytical data is in accordance with literature reports.21\\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 10.55 (s, 1H), 8.64 (ddd, J = 4.7, 1.6, 0.9 Hz, 1H), 8.42 (dt, J = 8.3, 0.8 Hz, 1H), 8.37 (ddd, J = 4.9, 1.9, 0.9 Hz, 1H), 8.30 (dt, J = 7.8, 1 Hz, 1H), 7.91 (td, J = 7.7, 1.7 Hz, 1H), 7.76 (m, 1H), 7.49 (ddd, J = 7.5, 4.7, 1.2 Hz, 1H), 7.08 (ddd, J = 7.3, 4.9, 1.0 Hz, 1H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 162.8, 151.3, 149.5, 148.4, 148.4, 138.4, 137.7, 126.9, 122.6, 120.0, 114.1.\\nHRMS [C11H9N3O+H]+ : Expected 200.0818, observed 200.0817\\nMelting point : 101 \u2013 104 \u00b0C",
"doi":"10.14469/HPC/14744",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14744",
"itemsByID":{"structures":["[69]",
"[70]"],
"spectra":["[69]",
"[70]"]}},
"36":{"id":"36",
"label":"36. N-(pyridin-2-yl)-1H-indazole-3-carboxamide",
"description":"Synthesised according to the general procedure, reaction for 72 hours. Purified by flash column chromatography (MeOH in DCM, 0 \u00e0 5%), and further recrystallised from hot methanol. Yield = 238 mg pale yellow/orange crystalline solid, 1 mmol, 20%. \\n1H NMR (700 MHz, CDCl3) \u03b4 (ppm) = 13.92 (s, 1H), 9.77 (s, 1H), 8.37 (ddd, J = 4.8 Hz, 1.7 Hz, 0.7 Hz, 1H), 8.26 (d, J = 8.3 Hz, 1H), 8.22 (d, J = 8.1 Hz, 1H), 7.87 (ddd, J = 8.3 Hz, 7.4 Hz, 1.7 Hz, 1 H), 7.67 (d, 8.4 Hz, 1H), 7.47 (ddd, J = 8.4 Hz, 6.9 Hz, 0.9 Hz, 1 H), 7.32 (t, J = 7.4 Hz, 1H), 7.17 (ddd, J = 7.4 Hz, 4.8 Hz, 0.8 Hz, 1H).\\n13C NMR (176 MHz, CDCl3) \u03b4 (ppm) = 160.6, 151.1, 148.4, 141.5, 138.5, 137.3, 127.0, 122.9, 121.5, 121.2, 119.9, 113.5, 111.2.\\nHRMS [C13H10N4O+H]+ : Expect 239.0927 observe 239.0921\\n\u03bdmax (solid/cm-1): 3336, 2726, 1678, 1595, 1574, 1538, 1512, 1488, 1454, 1433\\nMelting point > 250 \u00b0C",
"doi":"10.14469/HPC/14745",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14745",
"itemsByID":{"structures":["[71]",
"[72]"],
"spectra":["[71]",
"[72]"]}},
"37a":{"id":"37a",
"doi":"https://doi.org/10.14469/hpc/14837",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14837",
"itemsByID":{"structures":["[73]"],
"spectra":["[73]",
"[74]",
"[75]",
"[76]"]}},
"37b":{"id":"37b",
"doi":"https://doi.org/10.14469/hpc/14727",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14727",
"itemsByID":{"structures":["[74]"],
"spectra":["[77]",
"[78]",
"[79]",
"[80]"]}},
"37c":{"id":"37c",
"doi":"https://doi.org/10.14469/hpc/14730",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14730",
"itemsByID":{"structures":["[75]"],
"spectra":["[81]",
"[82]",
"[83]"]}},
"37d":{"id":"37d",
"doi":"https://doi.org/10.14469/hpc/14728",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14728",
"itemsByID":{"structures":["[76]"],
"spectra":["[84]",
"[85]",
"[86]",
"[87]"]}},
"37e":{"id":"37e",
"doi":"https://doi.org/10.14469/hpc/14729",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14729",
"itemsByID":{"structures":["[77]"],
"spectra":["[88]",
"[89]",
"[90]"]}},
"37f":{"id":"37f",
"doi":"https://doi.org/10.14469/hpc/14833",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14833",
"itemsByID":{"structures":["[78]"],
"spectra":["[91]",
"[92]",
"[93]"]}},
"37g":{"id":"37g",
"doi":"https://doi.org/10.14469/hpc/14842",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14842",
"itemsByID":{"structures":["[79]"],
"spectra":["[94]",
"[95]"]}},
"38a":{"id":"38a",
"label":"38a. Triphenylboroxine + 2-amino pyridine",
"description":"Triphenylboroxine (31 mg, 0.1 mmol) and 2-aminopyridine (9 mg, 0.1 mmol) were dissolved in 500 \u03bcl CDCl3, and the resulting solution was analysed by 1H and 11B NMR spectroscopy. Crystals suitable for analysis by single crystal x-ray diffraction were grown by vapour diffusion of pentane into this solution",
"doi":"10.14469/HPC/14848",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14848",
"itemsByID":{"structures":["[80]",
"[81]",
"[82]"],
"spectra":["[96]",
"[97]",
"[98]"]}},
"38b":{"id":"38b",
"label":"38b. 2,4,6-tris(2-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane in isolation",
"description":"Under an atmosphere of argon, 2-chlorophenyl boronic acid (3g, 19 mmol) was suspended in toluene (60 ml) and heated to reflux under a dean-stark apparatus for 4 hours. On cooling, a white precipitate formed. The reaction mixture was filtered under air and washed twice with toluene (10 ml), redissolving most of the solid. The solution was poured into ice cold hexane (150 ml) and a white precipitate formed, the solid was collected by filtration, washed with twice with hexane (20 ml), and dried under reduced pressure. Yield = 1.17 g white needle crystals, (2.8 mmol, 44 %).",
"doi":"10.14469/HPC/14849",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14849",
"itemsByID":{"structures":["[83]",
"[84]",
"[85]"],
"spectra":["[99]",
"[100]",
"[101]"]}},
"38c":{"id":"38c",
"doi":"https://doi.org/10.14469/hpc/14847",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14847",
"itemsByID":{"structures":["[86]"],
"spectra":["[102]",
"[103]"]}},
"38d":{"id":"38d",
"label":"38d. 2,4,6-tris(2-chlorophenyl)-1,3,5,2,4,6-trioxatriborinane and 2-amino pyridine",
"description":"Raw spectrometer NMR Data",
"doi":"10.14469/HPC/14850",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14850",
"itemsByID":{"structures":["[87]",
"[88]",
"[89]"],
"spectra":["[104]",
"[105]",
"[106]"]}},
"38e":{"id":"38e",
"label":"38e. (2-chlorophenyl)boronic acid in tBuOAc",
"description":"Primary Spectrometer data for (2-chlorophenyl)boronic acid in tBuOAc",
"doi":"10.14469/HPC/14953",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14953",
"itemsByID":{"structures":["[90]",
"[91]"],
"spectra":["[107]",
"[108]"]}},
"38f":{"id":"38f",
"label":"38f. (2-chlorophenyl)boronic acid + 2-aminopyridine 70C 18 hrs in tBuOAc",
"description":"Primary NMR data for compound 38f. (2-chlorophenyl)boronic acid + 2-aminopyridine 70C 18 hrs in tBuOAc",
"doi":"10.14469/HPC/14956",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14956",
"attributes":{"inbchi":"InChI=1S/C11H11BClN2O2/c13-10-6-2-1-5-9(10)12(16,17)15-8-4-3-7-11(15)14/h1-8,16H,14H2/q-1"},
"itemsByID":{"structures":["[92]",
"[93]"],
"spectra":["[109]",
"[110]"]}},
"38g":{"id":"38g",
"label":"38g. tris(2,2,2-trifluoroethyl) borate in tBuOAc",
"description":"Primar NMR Spectrometer data",
"doi":"10.14469/HPC/14959",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14959",
"itemsByID":{"structures":["[94]",
"[95]",
"[96]"],
"spectra":["[111]",
"[112]",
"[113]"]}},
"38h":{"id":"38h",
"label":"38h. tris(2,2,2-trifluoroethyl) borate + 2-aminopyridine in tBuOAc",
"description":"Primary NMR Spectrometer data",
"doi":"10.14469/HPC/14963",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14963",
"itemsByID":{"structures":["[97]",
"[98]",
"[99]"],
"spectra":["[114]",
"[115]",
"[116]"]}},
"38i":{"id":"38i",
"label":"38i. tris(3,4,5-trifluorophenyl) borate in tBuOAc",
"description":"Primary spectrometer NMR Data",
"doi":"10.14469/HPC/14967",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14967",
"itemsByID":{"structures":["[100]",
"[101]",
"[102]"],
"spectra":["[117]",
"[118]",
"[119]"]}},
"38j":{"id":"38j",
"label":"38j. (2-amino-1\u03bb4-pyridin-1-yl)tris(3,4,5-trifluorophenoxy)borate in tBuOAc",
"description":"Primary Spectrometer NMR data",
"doi":"10.14469/HPC/14972",
"ifdType":"org.iupac.fairdata.core.IFDReference",
"doi":"https://doi.org/10.14469/hpc/14972",
"itemsByID":{"structures":["[103]",
"[104]",
"[105]"],
"spectra":["[120]",
"[121]",
"[122]"]}}}}}}}}