Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxo­propyl­idene)-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-2-one

The asymmetric unit of the title compound, C(16)H(20)N(2)O(2), consists of two independent mol­ecules differing slightly in the conformations of the seven-membered rings and the butyl substituents, where the benzene rings are oriented at a dihedral angle of 34.56 (3)°. In the crystal, pairwise inter...

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Autores principales: Chkirate, Karim, Sebbar, Nada Kheira, Hökelek, Tuncer, Krishnan, Damodaran, Mague, Joel T., Essassi, El Mokhtar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6218913/
https://www.ncbi.nlm.nih.gov/pubmed/30443403
http://dx.doi.org/10.1107/S2056989018014779
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author Chkirate, Karim
Sebbar, Nada Kheira
Hökelek, Tuncer
Krishnan, Damodaran
Mague, Joel T.
Essassi, El Mokhtar
author_facet Chkirate, Karim
Sebbar, Nada Kheira
Hökelek, Tuncer
Krishnan, Damodaran
Mague, Joel T.
Essassi, El Mokhtar
author_sort Chkirate, Karim
collection PubMed
description The asymmetric unit of the title compound, C(16)H(20)N(2)O(2), consists of two independent mol­ecules differing slightly in the conformations of the seven-membered rings and the butyl substituents, where the benzene rings are oriented at a dihedral angle of 34.56 (3)°. In the crystal, pairwise inter­molecular C—H⋯O and complementary intra­molecular C—H⋯O hydrogen bonds form twisted strips extending parallel to (012). These strips are connected into layers parallel to (111) by additional inter­molecular C—H⋯O hydrogen bonds. The layers are further joined by C—H⋯π inter­actions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (65.5%), H⋯C/C⋯H (16.0%) and H⋯O/O⋯H (15.8%) inter­actions.
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spelling pubmed-62189132018-11-15 Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxo­propyl­idene)-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-2-one Chkirate, Karim Sebbar, Nada Kheira Hökelek, Tuncer Krishnan, Damodaran Mague, Joel T. Essassi, El Mokhtar Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title compound, C(16)H(20)N(2)O(2), consists of two independent mol­ecules differing slightly in the conformations of the seven-membered rings and the butyl substituents, where the benzene rings are oriented at a dihedral angle of 34.56 (3)°. In the crystal, pairwise inter­molecular C—H⋯O and complementary intra­molecular C—H⋯O hydrogen bonds form twisted strips extending parallel to (012). These strips are connected into layers parallel to (111) by additional inter­molecular C—H⋯O hydrogen bonds. The layers are further joined by C—H⋯π inter­actions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (65.5%), H⋯C/C⋯H (16.0%) and H⋯O/O⋯H (15.8%) inter­actions. International Union of Crystallography 2018-10-26 /pmc/articles/PMC6218913/ /pubmed/30443403 http://dx.doi.org/10.1107/S2056989018014779 Text en © Chkirate et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Chkirate, Karim
Sebbar, Nada Kheira
Hökelek, Tuncer
Krishnan, Damodaran
Mague, Joel T.
Essassi, El Mokhtar
Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxo­propyl­idene)-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-2-one
title Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxo­propyl­idene)-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-2-one
title_full Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxo­propyl­idene)-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-2-one
title_fullStr Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxo­propyl­idene)-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-2-one
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxo­propyl­idene)-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-2-one
title_short Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxo­propyl­idene)-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-2-one
title_sort crystal structure and hirshfeld surface analysis of (4z)-1-butyl-4-(2-oxo­propyl­idene)-2,3,4,5-tetra­hydro-1h-1,5-benzodiazepin-2-one
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6218913/
https://www.ncbi.nlm.nih.gov/pubmed/30443403
http://dx.doi.org/10.1107/S2056989018014779
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