Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thio­phen-2-yl­methyl­idene)isoxazol-5(4H)-one

The title compound, C(9)H(7)NO(2)S crystallizes with two independent mol­ecules (A and B) in the asymmetric unit with Z = 8. Both mol­ecules are almost planar with a dihedral angle between the isoxazole and thio­phen rings of 3.67 (2)° in mol­ecule A and 10.00 (1) ° in mol­ecule B. The packing of mo...

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Autores principales: Laroum, Rima, Benouatas, Assia, Hamdouni, Noudjoud, Zemamouche, Wissame, Boudjada, Ali, Debache, Abdelmadjid
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8025857/
https://www.ncbi.nlm.nih.gov/pubmed/33936761
http://dx.doi.org/10.1107/S2056989021002632
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author Laroum, Rima
Benouatas, Assia
Hamdouni, Noudjoud
Zemamouche, Wissame
Boudjada, Ali
Debache, Abdelmadjid
author_facet Laroum, Rima
Benouatas, Assia
Hamdouni, Noudjoud
Zemamouche, Wissame
Boudjada, Ali
Debache, Abdelmadjid
author_sort Laroum, Rima
collection PubMed
description The title compound, C(9)H(7)NO(2)S crystallizes with two independent mol­ecules (A and B) in the asymmetric unit with Z = 8. Both mol­ecules are almost planar with a dihedral angle between the isoxazole and thio­phen rings of 3.67 (2)° in mol­ecule A and 10.00 (1) ° in mol­ecule B. The packing of mol­ecules A and B is of an ABAB⋯ type along the b-axis direction, the configuration about the C=C bond is Z. In the crystal, the presence of C—H⋯O, C—H⋯ N and π–π inter­actions [centroid–centroid distances of 3.701 (2) and 3.766 (2) Å] link the mol­ecules into a three-dimensional architecture. An analysis of Hirshfeld surfaces shows the importance of C—H⋯O and C—H⋯N hydrogen bonds in the packing mechanism of the crystalline structure.
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spelling pubmed-80258572021-04-30 Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thio­phen-2-yl­methyl­idene)isoxazol-5(4H)-one Laroum, Rima Benouatas, Assia Hamdouni, Noudjoud Zemamouche, Wissame Boudjada, Ali Debache, Abdelmadjid Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(9)H(7)NO(2)S crystallizes with two independent mol­ecules (A and B) in the asymmetric unit with Z = 8. Both mol­ecules are almost planar with a dihedral angle between the isoxazole and thio­phen rings of 3.67 (2)° in mol­ecule A and 10.00 (1) ° in mol­ecule B. The packing of mol­ecules A and B is of an ABAB⋯ type along the b-axis direction, the configuration about the C=C bond is Z. In the crystal, the presence of C—H⋯O, C—H⋯ N and π–π inter­actions [centroid–centroid distances of 3.701 (2) and 3.766 (2) Å] link the mol­ecules into a three-dimensional architecture. An analysis of Hirshfeld surfaces shows the importance of C—H⋯O and C—H⋯N hydrogen bonds in the packing mechanism of the crystalline structure. International Union of Crystallography 2021-03-12 /pmc/articles/PMC8025857/ /pubmed/33936761 http://dx.doi.org/10.1107/S2056989021002632 Text en © Laroum et al. 2021 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
Laroum, Rima
Benouatas, Assia
Hamdouni, Noudjoud
Zemamouche, Wissame
Boudjada, Ali
Debache, Abdelmadjid
Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thio­phen-2-yl­methyl­idene)isoxazol-5(4H)-one
title Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thio­phen-2-yl­methyl­idene)isoxazol-5(4H)-one
title_full Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thio­phen-2-yl­methyl­idene)isoxazol-5(4H)-one
title_fullStr Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thio­phen-2-yl­methyl­idene)isoxazol-5(4H)-one
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thio­phen-2-yl­methyl­idene)isoxazol-5(4H)-one
title_short Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thio­phen-2-yl­methyl­idene)isoxazol-5(4H)-one
title_sort crystal structure and hirshfeld surface analysis of (z)-3-methyl-4-(thio­phen-2-yl­methyl­idene)isoxazol-5(4h)-one
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8025857/
https://www.ncbi.nlm.nih.gov/pubmed/33936761
http://dx.doi.org/10.1107/S2056989021002632
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