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4-(Piperidin-1-yl)-4H-benzo[b]tetrazolo[1,5-d][1,4]diazepin-5(6H)-one
There are two crystallographically unique molecules present in the asymmetric unit of the title compound, C(14)H(16)N(6)O; in both molecules, the seven-membered diazepinone ring adopts a boat-like conformation and the chair conformation piperidine ring is an axial substituent on the diazepinone ri...
Autores principales: | , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3050344/ https://www.ncbi.nlm.nih.gov/pubmed/21522729 http://dx.doi.org/10.1107/S1600536810049950 |
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author | Nichol, Gary S. Xu, Zhigang Kaiser, Christine E. Hulme, Christopher |
author_facet | Nichol, Gary S. Xu, Zhigang Kaiser, Christine E. Hulme, Christopher |
author_sort | Nichol, Gary S. |
collection | PubMed |
description | There are two crystallographically unique molecules present in the asymmetric unit of the title compound, C(14)H(16)N(6)O; in both molecules, the seven-membered diazepinone ring adopts a boat-like conformation and the chair conformation piperidine ring is an axial substituent on the diazepinone ring. In the crystal, each molecule forms hydrogen bonds with its respective symmetry equivalents. Hydrogen bonding between molecule A and symmetry equivalents forms two ring motifs, the first formed by inversion-related N—H⋯O interactions and the second formed by C—H⋯O and C—H⋯N interactions. The combination of both ring motifs results in the formation of an infinite double tape, which propagates in the a-axis direction. Hydrogen bonding between molecule B and symmetry equivalents forms one ring motif by inversion-related N—H⋯O interactions and a second ring motif by C—H⋯O interactions, which propagate as a single tape parallel with the c axis. |
format | Text |
id | pubmed-3050344 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-30503442011-04-26 4-(Piperidin-1-yl)-4H-benzo[b]tetrazolo[1,5-d][1,4]diazepin-5(6H)-one Nichol, Gary S. Xu, Zhigang Kaiser, Christine E. Hulme, Christopher Acta Crystallogr Sect E Struct Rep Online Organic Papers There are two crystallographically unique molecules present in the asymmetric unit of the title compound, C(14)H(16)N(6)O; in both molecules, the seven-membered diazepinone ring adopts a boat-like conformation and the chair conformation piperidine ring is an axial substituent on the diazepinone ring. In the crystal, each molecule forms hydrogen bonds with its respective symmetry equivalents. Hydrogen bonding between molecule A and symmetry equivalents forms two ring motifs, the first formed by inversion-related N—H⋯O interactions and the second formed by C—H⋯O and C—H⋯N interactions. The combination of both ring motifs results in the formation of an infinite double tape, which propagates in the a-axis direction. Hydrogen bonding between molecule B and symmetry equivalents forms one ring motif by inversion-related N—H⋯O interactions and a second ring motif by C—H⋯O interactions, which propagate as a single tape parallel with the c axis. International Union of Crystallography 2010-12-04 /pmc/articles/PMC3050344/ /pubmed/21522729 http://dx.doi.org/10.1107/S1600536810049950 Text en © Nichol et al. 2011 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Organic Papers Nichol, Gary S. Xu, Zhigang Kaiser, Christine E. Hulme, Christopher 4-(Piperidin-1-yl)-4H-benzo[b]tetrazolo[1,5-d][1,4]diazepin-5(6H)-one |
title | 4-(Piperidin-1-yl)-4H-benzo[b]tetrazolo[1,5-d][1,4]diazepin-5(6H)-one |
title_full | 4-(Piperidin-1-yl)-4H-benzo[b]tetrazolo[1,5-d][1,4]diazepin-5(6H)-one |
title_fullStr | 4-(Piperidin-1-yl)-4H-benzo[b]tetrazolo[1,5-d][1,4]diazepin-5(6H)-one |
title_full_unstemmed | 4-(Piperidin-1-yl)-4H-benzo[b]tetrazolo[1,5-d][1,4]diazepin-5(6H)-one |
title_short | 4-(Piperidin-1-yl)-4H-benzo[b]tetrazolo[1,5-d][1,4]diazepin-5(6H)-one |
title_sort | 4-(piperidin-1-yl)-4h-benzo[b]tetrazolo[1,5-d][1,4]diazepin-5(6h)-one |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3050344/ https://www.ncbi.nlm.nih.gov/pubmed/21522729 http://dx.doi.org/10.1107/S1600536810049950 |
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