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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)°...

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Autores principales: Jagadeesan, G., Sethusankar, K., Selvakumar, P., Thennarasu, S., Mandal, A. B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
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.
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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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