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Crystal structure and Hirshfeld surface analysis of a bromochalcone: (E)-1-(3-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
In the title chalcone derivative, C(15)H(9)BrCl(2)O, the aryl rings are inclined to each by 14.49 (17)°, and the configuration about the C=C bond is E. There is a short intramolecular C—H⋯Cl contact present resulting in the formation of an S(6) ring motif. In the crystal, the shortest intermolecul...
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/PMC6362637/ https://www.ncbi.nlm.nih.gov/pubmed/30800464 http://dx.doi.org/10.1107/S205698901900104X |
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author | Bindya, S. Chidan Kumar, C. S. Naveen, S. Siddaraju, B. P. Quah, Ching Kheng Raihan, Md. Abu |
author_facet | Bindya, S. Chidan Kumar, C. S. Naveen, S. Siddaraju, B. P. Quah, Ching Kheng Raihan, Md. Abu |
author_sort | Bindya, S. |
collection | PubMed |
description | In the title chalcone derivative, C(15)H(9)BrCl(2)O, the aryl rings are inclined to each by 14.49 (17)°, and the configuration about the C=C bond is E. There is a short intramolecular C—H⋯Cl contact present resulting in the formation of an S(6) ring motif. In the crystal, the shortest intermolecular contacts are Cl⋯O contacts [3.173 (3) Å] that link the molecules to form a 2(1) helix propagating along the b-axis direction. The helices stack up the short crystallographic a axis, and are linked by offset π–π interactions [intercentroid distance = 3.983 (1) Å], forming layers lying parallel to the ab plane. A quantification of the intermolecular contacts in the crystal were estimated using Hirshfeld surface analysis and two-dimensional fingerprint plots. |
format | Online Article Text |
id | pubmed-6362637 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-63626372019-02-22 Crystal structure and Hirshfeld surface analysis of a bromochalcone: (E)-1-(3-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one Bindya, S. Chidan Kumar, C. S. Naveen, S. Siddaraju, B. P. Quah, Ching Kheng Raihan, Md. Abu Acta Crystallogr E Crystallogr Commun Research Communications In the title chalcone derivative, C(15)H(9)BrCl(2)O, the aryl rings are inclined to each by 14.49 (17)°, and the configuration about the C=C bond is E. There is a short intramolecular C—H⋯Cl contact present resulting in the formation of an S(6) ring motif. In the crystal, the shortest intermolecular contacts are Cl⋯O contacts [3.173 (3) Å] that link the molecules to form a 2(1) helix propagating along the b-axis direction. The helices stack up the short crystallographic a axis, and are linked by offset π–π interactions [intercentroid distance = 3.983 (1) Å], forming layers lying parallel to the ab plane. A quantification of the intermolecular contacts in the crystal were estimated using Hirshfeld surface analysis and two-dimensional fingerprint plots. International Union of Crystallography 2019-01-25 /pmc/articles/PMC6362637/ /pubmed/30800464 http://dx.doi.org/10.1107/S205698901900104X Text en © Bindya et al. 2019 http://creativecommons.org/licenses/by/4.0/ 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/4.0/ |
spellingShingle | Research Communications Bindya, S. Chidan Kumar, C. S. Naveen, S. Siddaraju, B. P. Quah, Ching Kheng Raihan, Md. Abu Crystal structure and Hirshfeld surface analysis of a bromochalcone: (E)-1-(3-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one |
title | Crystal structure and Hirshfeld surface analysis of a bromochalcone: (E)-1-(3-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one |
title_full | Crystal structure and Hirshfeld surface analysis of a bromochalcone: (E)-1-(3-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one |
title_fullStr | Crystal structure and Hirshfeld surface analysis of a bromochalcone: (E)-1-(3-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of a bromochalcone: (E)-1-(3-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one |
title_short | Crystal structure and Hirshfeld surface analysis of a bromochalcone: (E)-1-(3-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one |
title_sort | crystal structure and hirshfeld surface analysis of a bromochalcone: (e)-1-(3-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6362637/ https://www.ncbi.nlm.nih.gov/pubmed/30800464 http://dx.doi.org/10.1107/S205698901900104X |
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