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Crystal structure of [4-(2-meth­oxy­phen­yl)-3-methyl-1-phenyl-6-tri­fluoro­methyl-1H-pyrazolo­[3,4-b]pyridin-5-yl](thio­phen-2-yl)methanone

The title compound, C(26)H(18)F(3)N(3)O(2)S, a 2-meth­oxy-substituted derivative, is closely related to its 4-methyl- and 4-chloro-substituted analogues and yet displays no structural relationships with them. The thio­phene ring is disorder free and the –CF(3) group exhibits disorder, respectively,...

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Autores principales: Rajni Swamy, V., Gunasekaran, P., Krishnakumar, R. V., Srinivasan, N., Müller, P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4186079/
https://www.ncbi.nlm.nih.gov/pubmed/25309288
http://dx.doi.org/10.1107/S1600536814017437
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author Rajni Swamy, V.
Gunasekaran, P.
Krishnakumar, R. V.
Srinivasan, N.
Müller, P.
author_facet Rajni Swamy, V.
Gunasekaran, P.
Krishnakumar, R. V.
Srinivasan, N.
Müller, P.
author_sort Rajni Swamy, V.
collection PubMed
description The title compound, C(26)H(18)F(3)N(3)O(2)S, a 2-meth­oxy-substituted derivative, is closely related to its 4-methyl- and 4-chloro-substituted analogues and yet displays no structural relationships with them. The thio­phene ring is disorder free and the –CF(3) group exhibits disorder, respectively, in contrast and similar to that observed in the 4-methyl- and 4-chloro-substituted derivatives. The torsion angle which defines the twist of the thio­phene ring is −69.6 (2)° (gauche) in the title compound, whereas it is anti­clinal in the 4-methyl- and 4-chloro-substituted derivatives, with respective values of 99.9 (2) and 99.3 (2)°. The absence of disorder in the thio­phene ring facilitates one of its ring C atoms to participate in the lone inter­molecular C—H⋯O hydrogen bond present in the crystal, leading to a characteristic C(5) chain graph-set motif linking mol­ecules related through glides along [010]. An intra­moleculr C—H⋯N hydrogen bond also occurs.
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spelling pubmed-41860792014-10-12 Crystal structure of [4-(2-meth­oxy­phen­yl)-3-methyl-1-phenyl-6-tri­fluoro­methyl-1H-pyrazolo­[3,4-b]pyridin-5-yl](thio­phen-2-yl)methanone Rajni Swamy, V. Gunasekaran, P. Krishnakumar, R. V. Srinivasan, N. Müller, P. Acta Crystallogr Sect E Struct Rep Online Data Reports The title compound, C(26)H(18)F(3)N(3)O(2)S, a 2-meth­oxy-substituted derivative, is closely related to its 4-methyl- and 4-chloro-substituted analogues and yet displays no structural relationships with them. The thio­phene ring is disorder free and the –CF(3) group exhibits disorder, respectively, in contrast and similar to that observed in the 4-methyl- and 4-chloro-substituted derivatives. The torsion angle which defines the twist of the thio­phene ring is −69.6 (2)° (gauche) in the title compound, whereas it is anti­clinal in the 4-methyl- and 4-chloro-substituted derivatives, with respective values of 99.9 (2) and 99.3 (2)°. The absence of disorder in the thio­phene ring facilitates one of its ring C atoms to participate in the lone inter­molecular C—H⋯O hydrogen bond present in the crystal, leading to a characteristic C(5) chain graph-set motif linking mol­ecules related through glides along [010]. An intra­moleculr C—H⋯N hydrogen bond also occurs. International Union of Crystallography 2014-08-06 /pmc/articles/PMC4186079/ /pubmed/25309288 http://dx.doi.org/10.1107/S1600536814017437 Text en © Rajni Swamy et al. 2014 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
Rajni Swamy, V.
Gunasekaran, P.
Krishnakumar, R. V.
Srinivasan, N.
Müller, P.
Crystal structure of [4-(2-meth­oxy­phen­yl)-3-methyl-1-phenyl-6-tri­fluoro­methyl-1H-pyrazolo­[3,4-b]pyridin-5-yl](thio­phen-2-yl)methanone
title Crystal structure of [4-(2-meth­oxy­phen­yl)-3-methyl-1-phenyl-6-tri­fluoro­methyl-1H-pyrazolo­[3,4-b]pyridin-5-yl](thio­phen-2-yl)methanone
title_full Crystal structure of [4-(2-meth­oxy­phen­yl)-3-methyl-1-phenyl-6-tri­fluoro­methyl-1H-pyrazolo­[3,4-b]pyridin-5-yl](thio­phen-2-yl)methanone
title_fullStr Crystal structure of [4-(2-meth­oxy­phen­yl)-3-methyl-1-phenyl-6-tri­fluoro­methyl-1H-pyrazolo­[3,4-b]pyridin-5-yl](thio­phen-2-yl)methanone
title_full_unstemmed Crystal structure of [4-(2-meth­oxy­phen­yl)-3-methyl-1-phenyl-6-tri­fluoro­methyl-1H-pyrazolo­[3,4-b]pyridin-5-yl](thio­phen-2-yl)methanone
title_short Crystal structure of [4-(2-meth­oxy­phen­yl)-3-methyl-1-phenyl-6-tri­fluoro­methyl-1H-pyrazolo­[3,4-b]pyridin-5-yl](thio­phen-2-yl)methanone
title_sort crystal structure of [4-(2-meth­oxy­phen­yl)-3-methyl-1-phenyl-6-tri­fluoro­methyl-1h-pyrazolo­[3,4-b]pyridin-5-yl](thio­phen-2-yl)methanone
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4186079/
https://www.ncbi.nlm.nih.gov/pubmed/25309288
http://dx.doi.org/10.1107/S1600536814017437
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