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Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate
The title compound, C(20)H(22)N(2)O(3), crystallizes with two independent molecules in the asymmetric unit. In both molecules, the diazepane rings adopt chair conformations. The mean planes of the diazepane rings in the two molecules form dihedral angles of 71.6 (4)/40.3 (5) and 75.9 (5)/58.6 (7)°...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3344629/ https://www.ncbi.nlm.nih.gov/pubmed/22590391 http://dx.doi.org/10.1107/S1600536812017084 |
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author | Jagadeesan, G. Sethusankar, K. Selvakumar, P. Thennarasu, S. Mandal, A. B. |
author_facet | Jagadeesan, G. Sethusankar, K. Selvakumar, P. Thennarasu, S. Mandal, A. B. |
author_sort | Jagadeesan, G. |
collection | PubMed |
description | The title compound, C(20)H(22)N(2)O(3), crystallizes with two independent molecules in the asymmetric unit. In both molecules, the diazepane rings adopt chair conformations. The mean planes of the diazepane rings in the two molecules form dihedral angles of 71.6 (4)/40.3 (5) and 75.9 (5)/58.6 (7)° with the neighbouring benzene rings. The carbonyl-group O atoms deviate significantly from the diazepane rings, by 0.685 (14) and 0.498 (13) Å. The ethoxycarbonyl groups show conformational difference between two molecules, as reflected in the orientation of the carbonyl O atoms and the C—C—O—C torsion angle of −179.0 (2)° in one molecule and 73.2 (2)° in the other. In one molecule there is a short N—H⋯O contact that generates an S(5) ring motif. In the crystal, N—H⋯O interactions generate R (2) (2)(8) graph-set motifs and C—H⋯O interactions generate R (2) (2)(10) and R (2) (2)(14) graph-set motifs. C—H⋯π interactions also occur. |
format | Online Article Text |
id | pubmed-3344629 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-33446292012-05-15 Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate Jagadeesan, G. Sethusankar, K. Selvakumar, P. Thennarasu, S. Mandal, A. B. Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(20)H(22)N(2)O(3), crystallizes with two independent molecules in the asymmetric unit. In both molecules, the diazepane rings adopt chair conformations. The mean planes of the diazepane rings in the two molecules form dihedral angles of 71.6 (4)/40.3 (5) and 75.9 (5)/58.6 (7)° with the neighbouring benzene rings. The carbonyl-group O atoms deviate significantly from the diazepane rings, by 0.685 (14) and 0.498 (13) Å. The ethoxycarbonyl groups show conformational difference between two molecules, as reflected in the orientation of the carbonyl O atoms and the C—C—O—C torsion angle of −179.0 (2)° in one molecule and 73.2 (2)° in the other. In one molecule there is a short N—H⋯O contact that generates an S(5) ring motif. In the crystal, N—H⋯O interactions generate R (2) (2)(8) graph-set motifs and C—H⋯O interactions generate R (2) (2)(10) and R (2) (2)(14) graph-set motifs. C—H⋯π interactions also occur. International Union of Crystallography 2012-04-25 /pmc/articles/PMC3344629/ /pubmed/22590391 http://dx.doi.org/10.1107/S1600536812017084 Text en © Jagadeesan et al. 2012 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 Jagadeesan, G. Sethusankar, K. Selvakumar, P. Thennarasu, S. Mandal, A. B. Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate |
title | Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate |
title_full | Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate |
title_fullStr | Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate |
title_full_unstemmed | Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate |
title_short | Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate |
title_sort | ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3344629/ https://www.ncbi.nlm.nih.gov/pubmed/22590391 http://dx.doi.org/10.1107/S1600536812017084 |
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