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Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
In the title compound, C(15)H(10)BrFO, the molecular structure consists of a 3-bromophenyl ring and a 4-fluorophenyl ring linked via a prop-2-en-1-one spacer. The 3-bromophenyl and 4-fluorophenyl rings make a dihedral angle of 48.90 (15)°. The molecule has an E configuration about the C=C bond a...
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/PMC6362636/ https://www.ncbi.nlm.nih.gov/pubmed/30800440 http://dx.doi.org/10.1107/S2056989018018418 |
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author | Atioğlu, Zeliha Bindya, S. Akkurt, Mehmet Chidan Kumar, C. S. |
author_facet | Atioğlu, Zeliha Bindya, S. Akkurt, Mehmet Chidan Kumar, C. S. |
author_sort | Atioğlu, Zeliha |
collection | PubMed |
description | In the title compound, C(15)H(10)BrFO, the molecular structure consists of a 3-bromophenyl ring and a 4-fluorophenyl ring linked via a prop-2-en-1-one spacer. The 3-bromophenyl and 4-fluorophenyl rings make a dihedral angle of 48.90 (15)°. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, molecules are linked by C—H⋯π interactions between the bromophenyl and fluorophenyl rings of molecules, resulting in a two-dimensional layered structure parallel to the ab plane. The molecular packing is stabilized by weak Br⋯H and F⋯H contacts, one of which is on the one side of each layer, and the second is on the other. The intermolecular interactions in the crystal packing were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are Cl⋯H/H⋯Cl (20.8%), followed by C⋯H/H⋯C (31.1%), H⋯H (21.7%), Br⋯H/H⋯Br (14.2%), F⋯H/H⋯F (9.8%), O⋯H/H⋯O (9.7%). |
format | Online Article Text |
id | pubmed-6362636 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-63626362019-02-22 Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one Atioğlu, Zeliha Bindya, S. Akkurt, Mehmet Chidan Kumar, C. S. Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(15)H(10)BrFO, the molecular structure consists of a 3-bromophenyl ring and a 4-fluorophenyl ring linked via a prop-2-en-1-one spacer. The 3-bromophenyl and 4-fluorophenyl rings make a dihedral angle of 48.90 (15)°. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, molecules are linked by C—H⋯π interactions between the bromophenyl and fluorophenyl rings of molecules, resulting in a two-dimensional layered structure parallel to the ab plane. The molecular packing is stabilized by weak Br⋯H and F⋯H contacts, one of which is on the one side of each layer, and the second is on the other. The intermolecular interactions in the crystal packing were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are Cl⋯H/H⋯Cl (20.8%), followed by C⋯H/H⋯C (31.1%), H⋯H (21.7%), Br⋯H/H⋯Br (14.2%), F⋯H/H⋯F (9.8%), O⋯H/H⋯O (9.7%). International Union of Crystallography 2019-01-04 /pmc/articles/PMC6362636/ /pubmed/30800440 http://dx.doi.org/10.1107/S2056989018018418 Text en © Atioğlu 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 Atioğlu, Zeliha Bindya, S. Akkurt, Mehmet Chidan Kumar, C. S. Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one |
title | Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one |
title_full | Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one |
title_fullStr | Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one |
title_short | Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one |
title_sort | crystal structure and hirshfeld surface analysis of (2e)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6362636/ https://www.ncbi.nlm.nih.gov/pubmed/30800440 http://dx.doi.org/10.1107/S2056989018018418 |
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