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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...

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Detalles Bibliográficos
Autores principales: Nichol, Gary S., Xu, Zhigang, Kaiser, Christine E., Hulme, Christopher
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
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.
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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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