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Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one
In the title compound, C(10)H(8)Cl(2)N(2)O, the seven-membered diazepine ring adopts a boat-shaped conformation. The mean planes of the two rings of the benzodiazepine unit are inclined to each other by 22.05 (6)°. In the crystal, molecules are linked by pairs of N—H⋯O hydrogen bonds, forming inver...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6323885/ https://www.ncbi.nlm.nih.gov/pubmed/30713729 http://dx.doi.org/10.1107/S205698901801681X |
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author | Chkirate, Karim Kansiz, Sevgi Karrouchi, Khalid Mague, Joel T. Dege, Necmi Essassi, El Mokhtar |
author_facet | Chkirate, Karim Kansiz, Sevgi Karrouchi, Khalid Mague, Joel T. Dege, Necmi Essassi, El Mokhtar |
author_sort | Chkirate, Karim |
collection | PubMed |
description | In the title compound, C(10)H(8)Cl(2)N(2)O, the seven-membered diazepine ring adopts a boat-shaped conformation. The mean planes of the two rings of the benzodiazepine unit are inclined to each other by 22.05 (6)°. In the crystal, molecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an R (2) (2)(8) ring motif. The dimers are linked by C—H⋯π interactions, forming layers lying parallel to (10[Image: see text]). The roles of the intermolecular interactions in the crystal packing were clarified using Hirshfeld surface analysis; the most important contributions are from Cl⋯H/H⋯Cl (30.5%) and H⋯H (22.5%) interactions. |
format | Online Article Text |
id | pubmed-6323885 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-63238852019-02-01 Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one Chkirate, Karim Kansiz, Sevgi Karrouchi, Khalid Mague, Joel T. Dege, Necmi Essassi, El Mokhtar Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(10)H(8)Cl(2)N(2)O, the seven-membered diazepine ring adopts a boat-shaped conformation. The mean planes of the two rings of the benzodiazepine unit are inclined to each other by 22.05 (6)°. In the crystal, molecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an R (2) (2)(8) ring motif. The dimers are linked by C—H⋯π interactions, forming layers lying parallel to (10[Image: see text]). The roles of the intermolecular interactions in the crystal packing were clarified using Hirshfeld surface analysis; the most important contributions are from Cl⋯H/H⋯Cl (30.5%) and H⋯H (22.5%) interactions. International Union of Crystallography 2019-01-01 /pmc/articles/PMC6323885/ /pubmed/30713729 http://dx.doi.org/10.1107/S205698901801681X Text en © Chkirate et al. 2019 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 Kansiz, Sevgi Karrouchi, Khalid Mague, Joel T. Dege, Necmi Essassi, El Mokhtar Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one |
title | Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one |
title_full | Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one |
title_fullStr | Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one |
title_short | Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one |
title_sort | crystal structure and hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dihydro-1h-1,5-benzodiazepin-2-one |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6323885/ https://www.ncbi.nlm.nih.gov/pubmed/30713729 http://dx.doi.org/10.1107/S205698901801681X |
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