cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc28bryb
title: CCDC 2095722: Experimental Crystal Structure Determination

description: Related Article: Yan-Ling Deng, Wei Li, Chun-Yang Pan|2022|Polyhedron|225|116026|doi:10.1016/j.poly.2022.116026
description: Related Article: Li Wei|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxhd5
title: CCDC 2172337: Experimental Crystal Structure Determination

description: Related Article: Antti Riisiö, Reijo Sillanpää|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxfxm
title: CCDC 2172291: Experimental Crystal Structure Determination

description: Related Article: Lubabalo Ndima, Richard Betz, Eric C. Hosten|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bxk94
title: CCDC 2172396: Experimental Crystal Structure Determination

description: Related Article: Julie H. Snook, Bruce M. Foxman|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.14272/ifjmobcqzycosi-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H31NO2/c30-27(24-15-6-2-7-16-24)29(28(31)25-17-8-3-9-18-25)26-19-11-10-14-23(26)21-20-22-12-4-1-5-13-22/h1,4-5,10-14,19,24-25H,2-3,6-9,15-18H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 179.8 (2C), 140.9, 133.1 (+, CH), 131.7 (+, CH, 2C), 129.5 (+, CH), 129.4 (+, CH), 128.9 (+, CH), 128.7 (+, CH), 128.5 (+, CH, 2C), 123.7, 122.7, 95.1, 85.4, 45.5 (+, CH, 2C), 29.9 (–, CH2, 2C), 29.5 (–, CH2, 2C), 25.9 (–, CH2, 2C), 25.7 (–, CH2, 2C), 25.6 (–, CH2, 2C). Impurities: spectrum contains cyclohexane (27.04 ppm).
DOI: 10.14272/ifjmobcqzycosi-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H31NO2/c30-27(24-15-6-2-7-16-24)29(28(31)25-17-8-3-9-18-25)26-19-11-10-14-23(26)21-20-22-12-4-1-5-13-22/h1,4-5,10-14,19,24-25H,2-3,6-9,15-18H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2925 (s), 2853 (m), 2798 (vw), 2252 (vw), 2217 (vw), 1955 (vw), 1878 (vw), 1807 (w), 1701 (vs), 1596 (w), 1578 (w), 1516 (w), 1496 (m), 1479 (w), 1462 (w), 1446 (s), 1371 (s), 1353 (w), 1327 (s), 1313 (s), 1295 (m), 1282 (m), 1242 (s), 1188 (vs), 1173 (vs), 1147 (vs), 1136 (s), 1116 (vs), 1091 (s), 1072 (m), 1051 (m), 1027 (m), 1016 (m), 997 (m), 963 (m), 915 (m), 894 (m), 871 (w), 858 (w), 849 (w), 840 (w), 809 (w), 796 (w), 781 (w), 755 (vs), 732 (vs), 690 (vs), 645 (m), 623 (w), 612 (w), 598 (w), 586 (w), 569 (w), 551 (w), 524 (w), 496 (m), 467 (w), 459 (w), 442 (w), 429 (w), 419 (w), 395 (w), 375 (w) cm–1.
DOI: 10.14272/qkxlafxdzxsnom-uhfffaoysa-n.1
title: N-(2-(phenylethynyl)phenyl)cyclohexanecarboxamide
title: InChI=1S/C21H21NO/c23-21(19-12-5-2-6-13-19)22-20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1,3-4,7-11,14,19H,2,5-6,12-13H2,(H,22,23)

description: This dataset contains experimental data from a sample (InChI=1S/C21H21NO/c23-21(19-12-5-2-6-13-19)22-20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1,3-4,7-11,14,19H,2,5-6,12-13H2,(H,22,23)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/qkxlafxdzxsnom-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H21NO/c23-21(19-12-5-2-6-13-19)22-20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1,3-4,7-11,14,19H,2,5-6,12-13H2,(H,22,23)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 174.2, 139.2, 131.7 (+, CH), 131.6 (+, CH, 2C), 129.9 (+, CH), 129.0 (+, CH), 128.8 (+, CH, 2C), 123.3 (+, CH), 122.6, 119.5 (+, CH), 112.0, 96.6, 84.7, 46.8 (+, CH), 29.9 (–, CH2, 2C), 25.9 (–, CH2), 25.8 (–, CH2, 2C). Impurities: spectrum contains cyclohexane (27.05 ppm).
DOI: 10.5517/ccdc.csd.cc2by13g
title: CCDC 2172855: Experimental Crystal Structure Determination

description: Related Article: Michael Ricca Jonathan M. White, Mark A.R. Rizzacasa|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bx31f
title: CCDC 2171954: Experimental Crystal Structure Determination

description: Related Article: Jeanette A. Krause, Rick Simons, William B. Connick|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.14272/qkxlafxdzxsnom-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H21NO/c23-21(19-12-5-2-6-13-19)22-20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1,3-4,7-11,14,19H,2,5-6,12-13H2,(H,22,23)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.45 (d, J = 8.4 Hz, 1H), 8.16 (bs, 1H), 7.61–7.52 (m, 2H), 7.49 (dd, J = 7.7, 1.6 Hz, 1H), 7.42–7.38 (m, 3H), 7.35 (ddd, J = 8.6, 7.5, 1.6 Hz, 1H), 7.06 (td, J = 7.6, 1.2 Hz, 1H), 2.33 (tt, J = 11.6, 3.5 Hz, 1H), 2.13–2.04 (m, 2H), 1.92–1.80 (m, 2H), 1.71 (dddd, J = 12.8, 4.9, 3.2, 1.5 Hz, 1H), 1.57 (qd, J = 12.1, 3.3 Hz, 2H), 1.42–1.17 (m, 3H). Impurities: spectrum contains cyclohexane (1.43 ppm).
DOI: 10.14272/qkxlafxdzxsnom-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H21NO/c23-21(19-12-5-2-6-13-19)22-20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1,3-4,7-11,14,19H,2,5-6,12-13H2,(H,22,23)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3286 (w), 3055 (w), 2919 (m), 2853 (m), 2796 (w), 1652 (vs), 1605 (w), 1574 (m), 1521 (vs), 1502 (m), 1492 (s), 1473 (w), 1465 (w), 1445 (vs), 1381 (w), 1351 (w), 1332 (w), 1319 (w), 1305 (w), 1288 (m), 1247 (w), 1230 (w), 1190 (m), 1176 (w), 1156 (w), 1132 (w), 1098 (w), 1069 (w), 1030 (w), 956 (w), 942 (w), 907 (w), 898 (w), 833 (w), 766 (m), 749 (vs), 717 (w), 683 (vs), 643 (s), 598 (w), 565 (w), 550 (w), 540 (w), 520 (w), 494 (w), 480 (m), 442 (w), 388 (w) cm–1.
DOI: 10.14272/ifjmobcqzycosi-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H31NO2/c30-27(24-15-6-2-7-16-24)29(28(31)25-17-8-3-9-18-25)26-19-11-10-14-23(26)21-20-22-12-4-1-5-13-22/h1,4-5,10-14,19,24-25H,2-3,6-9,15-18H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.67–7.61 (m, 1H), 7.49–7.43 (m, 2H), 7.43–7.38 (m, 2H), 7.36–7.29 (m, 3H), 7.21–7.14 (m, 1H), 2.79 (tt, J = 11.5, 3.4 Hz, 2H), 1.98–1.87 (m, 4H), 1.78–1.52 (m, 8H), 1.46–1.03 (m, 8H).
DOI: 10.14272/ifjmobcqzycosi-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H31NO2/c30-27(24-15-6-2-7-16-24)29(28(31)25-17-8-3-9-18-25)26-19-11-10-14-23(26)21-20-22-12-4-1-5-13-22/h1,4-5,10-14,19,24-25H,2-3,6-9,15-18H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qkxlafxdzxsnom-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H21NO/c23-21(19-12-5-2-6-13-19)22-20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1,3-4,7-11,14,19H,2,5-6,12-13H2,(H,22,23)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ifjmobcqzycosi-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H31NO2/c30-27(24-15-6-2-7-16-24)29(28(31)25-17-8-3-9-18-25)26-19-11-10-14-23(26)21-20-22-12-4-1-5-13-22/h1,4-5,10-14,19,24-25H,2-3,6-9,15-18H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qkxlafxdzxsnom-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H21NO/c23-21(19-12-5-2-6-13-19)22-20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1,3-4,7-11,14,19H,2,5-6,12-13H2,(H,22,23)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ifjmobcqzycosi-uhfffaoysa-n.1
title: N-(cyclohexanecarbonyl)-N-(2-(phenylethynyl)phenyl)cyclohexanecarboxamide
title: InChI=1S/C28H31NO2/c30-27(24-15-6-2-7-16-24)29(28(31)25-17-8-3-9-18-25)26-19-11-10-14-23(26)21-20-22-12-4-1-5-13-22/h1,4-5,10-14,19,24-25H,2-3,6-9,15-18H2

description: This dataset contains experimental data from a sample (InChI=1S/C28H31NO2/c30-27(24-15-6-2-7-16-24)29(28(31)25-17-8-3-9-18-25)26-19-11-10-14-23(26)21-20-22-12-4-1-5-13-22/h1,4-5,10-14,19,24-25H,2-3,6-9,15-18H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/qkxlafxdzxsnom-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C21H21NO/c23-21(19-12-5-2-6-13-19)22-20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1,3-4,7-11,14,19H,2,5-6,12-13H2,(H,22,23)

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 304 (100) [M]+, 303 (41), 154 (49), 136 (38). HRMS (C21H21NO): calcd 304.1696, found 304.1694.
DOI: 10.14272/ifjmobcqzycosi-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H31NO2/c30-27(24-15-6-2-7-16-24)29(28(31)25-17-8-3-9-18-25)26-19-11-10-14-23(26)21-20-22-12-4-1-5-13-22/h1,4-5,10-14,19,24-25H,2-3,6-9,15-18H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 414 (36) [M+1]+, 305 (25), 304 (100), 303 (21), 302 (15), 235 (15), 193 (19), 109 (15), 97 (22), 95 (20), 91 (15). HRMS (C28H31NO2): calcd 414.2428, found 414.2429.
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3061 (vw), 3030 (vw), 2958 (w), 2924 (w), 2853 (w), 1645 (s), 1633 (s), 1602 (w), 1578 (w), 1523 (s), 1489 (vs), 1479 (vs), 1459 (s), 1443 (s), 1408 (vs), 1377 (s), 1367 (vs), 1349 (m), 1334 (m), 1310 (s), 1282 (w), 1269 (w), 1234 (w), 1214 (w), 1198 (w), 1180 (w), 1153 (vs), 1116 (vs), 1092 (m), 1075 (m), 1055 (m), 1030 (w), 1013 (w), 987 (vs), 939 (m), 932 (m), 911 (w), 868 (w), 850 (w), 823 (s), 809 (s), 799 (vs), 765 (s), 748 (vs), 737 (vs), 725 (vs), 708 (vs), 697 (vs), 677 (vs), 657 (s), 622 (m), 611 (m), 598 (m), 581 (w), 571 (s), 561 (s), 510 (m), 499 (m), 453 (m), 442 (m), 414 (w), 405 (w), 385 (w) cm–1.
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 478 (42) [M+1]+, 477 (28) [M]+, 154 (36), 136 (39), 109 (29), 107 (32), 97 (28), 95 (43), 91 (100). HRMS (C28H17F5NO): calcd 478.1225, found 478.1227.
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, DMSO, 10 μM, 20 °C)λmax (log ε in M-1cm-1) = 325 (4.127) nm.
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.54 (d, J = 7.8 Hz, 1H), 7.36–7.32 (m, 1H), 7.27–7.24 (m, 1H), 7.23–7.19 (m, 2H), 7.16–7.12 (m, 5H), 7.08–7.06 (m, 2H), 6.81–6.79 (m, 2H), 5.06 (s, 2H). Impurities: spectrum contains ethyl acetate (4.04 ppm, 1.96 ppm), water (1.54 ppm), cyclohexane (1.34 ppm) and grease (1.20 ppm, 0.81 ppm) signals.
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 178.7, 149.5, 136.7, 136.1, 130.0 (+, CH, 2C), 129.9 (+, CH), 129.5, 129.0 (+, CH, 2C), 128.1 (+, CH, 2C), 127.9 (+, CH), 126.9, 126.1 (+, CH, 2C), 124.8 (+, CH), 124.2 (+, CH), 122.9 (+, CH), 116.2, 111.0 (+, CH), 48.1 (CH2), the C-atoms of the PF5 (6C) are not seen in the spectra. Impurities: spectrum contains grease (29.8 ppm) and cyclohexane (27.1 ppm) signals.
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-141.22)–(-141.47) (m, 2F)], -154.13 (t, J = 20.3 Hz), [(-161.65)–(-162.45) (m, 2F)].
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n.1
title: (1-benzyl-2-phenyl-1H-indol-3-yl)(perfluorophenyl)methanone
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: This dataset contains experimental data from a sample (InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 19F nuclear magnetic resonance spectroscopy (19F NMR) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) mass spectrometry (MS) infrared absorption spectroscopy (IR) diffraction method (crystallography) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/jsfgzclkzhtgqa-uhfffaoysa-n/chmo0000141
title: diffraction method (crystallography) ()
title: InChI=1S/C28H16F5NO/c29-22-21(23(30)25(32)26(33)24(22)31)28(35)20-18-13-7-8-14-19(18)34(15-16-9-3-1-4-10-16)27(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for diffraction method (crystallography) The compound crystallizes with four molecules in the asymmetric unit.
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,15H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,15H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,15H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 180.4 (t, J = 28.3 Hz), 149.4, 137.7, 136.7, 133.1, 130.7 (t, J = 1.8 Hz), 130.3 (+, CH, 2C), 129.9 (+, CH), 129.7 (+, CH, 2C), 128.4 (+, CH, 2C), 126.8, 126.1 (+, CH, 2C), 124.4 (+, CH), 123.8 (+, CH), 122.1 (t, J = 3.4 Hz), 111.5 (+, CH), 111.4 (t, J = 2.5 Hz), 48.0 (–, CH2), 21.1 (+, CH3), C-atoms of the F-chain (7C) are not seen in the spectra.
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,15H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,15H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-80.81)–(-80.84) (m)], -113.50 (t, J = 13.6 Hz), [(-120.30)–(-120.58) (m)], [(-120.63)–(-120.81) (m)], [(-121.95)–(-122.41) (m)], [(-122.60)–(-122.73) (m)], [(-126.13)–(-126.25) (m)].
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,15H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 695 (22) [M+2]+, 694 (70) [M+1]+, 693 (45) [M]+, 324 (23), 105 (100). HRMS (C30H19F15NO): calcd 694.1222, found 694.1219.
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,15H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,15H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm] ppm) δ = 8.28 (d, J = 8.1 Hz, 1H), 7.54–7.50 (m, 1H), 7.48–7.44 (m, 2H), 7.42–7.36 (m, 3H), 7.33–7.31 (m, 2H), 7.12–7.10 (m, 2H), 6.87–6.85 (m, 2H), 5.19 (s, 2H), 2.34 (s, 3H). Impurities: spectrum contains cyclohexane signal (1.44 ppm, 1%).
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0000141
title: diffraction method (crystallography) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,15H2,1H3

description: dataset for diffraction method (crystallography)