Crystal structure of ethyl 3-(4-chloro­phen­yl)-5-[(E)-2-(di­methyl­amino)­ethen­yl]-1,2-oxazole-4-carboxyl­ate

In the title compound, C(16)H(17)ClN(2)O(3), two mol­ecules, A and B, with different conformations, comprise the asymmetric unit. In mol­ecule A, the C=O group of the ester points away from the benzene ring [C—C—C=O = −170.8 (3)°], whereas in mol­ecule B, it points back towards the benzene ring [C—C...

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Autores principales: Efimov, Ilya, Slepukhin, Pavel, Bakulev, Vasiliy
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Data Reports
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719961/
https://www.ncbi.nlm.nih.gov/pubmed/26870480
http://dx.doi.org/10.1107/S2056989015023257
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author Efimov, Ilya
Slepukhin, Pavel
Bakulev, Vasiliy
author_facet Efimov, Ilya
Slepukhin, Pavel
Bakulev, Vasiliy
author_sort Efimov, Ilya
collection PubMed
description In the title compound, C(16)H(17)ClN(2)O(3), two mol­ecules, A and B, with different conformations, comprise the asymmetric unit. In mol­ecule A, the C=O group of the ester points away from the benzene ring [C—C—C=O = −170.8 (3)°], whereas in mol­ecule B, it points back towards the benzene ring [C—C—C=O = 17.9 (4)°]. The dihedral angles betweeen the oxazole and benzene rings also differ somewhat [46.26 (13) for mol­ecule A and 41.59 (13) for mol­ecule B]. Each mol­ecule features an intra­molecular C—H⋯O inter­action, which closes an S(6) ring. In the crystal, the B mol­ecules are linked into [001] C(12) chains by weak C—H⋯Cl inter­actions.
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spelling pubmed-47199612016-02-11 Crystal structure of ethyl 3-(4-chloro­phen­yl)-5-[(E)-2-(di­methyl­amino)­ethen­yl]-1,2-oxazole-4-carboxyl­ate Efimov, Ilya Slepukhin, Pavel Bakulev, Vasiliy Acta Crystallogr E Crystallogr Commun Data Reports In the title compound, C(16)H(17)ClN(2)O(3), two mol­ecules, A and B, with different conformations, comprise the asymmetric unit. In mol­ecule A, the C=O group of the ester points away from the benzene ring [C—C—C=O = −170.8 (3)°], whereas in mol­ecule B, it points back towards the benzene ring [C—C—C=O = 17.9 (4)°]. The dihedral angles betweeen the oxazole and benzene rings also differ somewhat [46.26 (13) for mol­ecule A and 41.59 (13) for mol­ecule B]. Each mol­ecule features an intra­molecular C—H⋯O inter­action, which closes an S(6) ring. In the crystal, the B mol­ecules are linked into [001] C(12) chains by weak C—H⋯Cl inter­actions. International Union of Crystallography 2015-12-09 /pmc/articles/PMC4719961/ /pubmed/26870480 http://dx.doi.org/10.1107/S2056989015023257 Text en © Efimov et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Data Reports
Efimov, Ilya
Slepukhin, Pavel
Bakulev, Vasiliy
Crystal structure of ethyl 3-(4-chloro­phen­yl)-5-[(E)-2-(di­methyl­amino)­ethen­yl]-1,2-oxazole-4-carboxyl­ate
title Crystal structure of ethyl 3-(4-chloro­phen­yl)-5-[(E)-2-(di­methyl­amino)­ethen­yl]-1,2-oxazole-4-carboxyl­ate
title_full Crystal structure of ethyl 3-(4-chloro­phen­yl)-5-[(E)-2-(di­methyl­amino)­ethen­yl]-1,2-oxazole-4-carboxyl­ate
title_fullStr Crystal structure of ethyl 3-(4-chloro­phen­yl)-5-[(E)-2-(di­methyl­amino)­ethen­yl]-1,2-oxazole-4-carboxyl­ate
title_full_unstemmed Crystal structure of ethyl 3-(4-chloro­phen­yl)-5-[(E)-2-(di­methyl­amino)­ethen­yl]-1,2-oxazole-4-carboxyl­ate
title_short Crystal structure of ethyl 3-(4-chloro­phen­yl)-5-[(E)-2-(di­methyl­amino)­ethen­yl]-1,2-oxazole-4-carboxyl­ate
title_sort crystal structure of ethyl 3-(4-chloro­phen­yl)-5-[(e)-2-(di­methyl­amino)­ethen­yl]-1,2-oxazole-4-carboxyl­ate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719961/
https://www.ncbi.nlm.nih.gov/pubmed/26870480
http://dx.doi.org/10.1107/S2056989015023257
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AT bakulevvasiliy crystalstructureofethyl34chlorophenyl5e2dimethylaminoethenyl12oxazole4carboxylate

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