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Crystal structure of 2-(thio­phen-3-yl)ethyl pyrene-1-carboxyl­ate

In the title compound, C(23)H(16)O(2)S, the thio­phene group is rotationally disordered into two fractions almost parallel to each other, with occupation factors of 0.523 (7) and 0.477 (7), and subtending dihedral angles of 10.5 (5) and 9.3 (5)°, respectively, to the thio­phene group. The mol­ecules...

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Autores principales: Valderrama-García, Bianca X., Reyes-Martínez, Reyna, Hernández-Ortega, Simón, Morales-Morales, David, Rivera, Ernesto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719884/
https://www.ncbi.nlm.nih.gov/pubmed/26870531
http://dx.doi.org/10.1107/S2056989015020873
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author Valderrama-García, Bianca X.
Reyes-Martínez, Reyna
Hernández-Ortega, Simón
Morales-Morales, David
Rivera, Ernesto
author_facet Valderrama-García, Bianca X.
Reyes-Martínez, Reyna
Hernández-Ortega, Simón
Morales-Morales, David
Rivera, Ernesto
author_sort Valderrama-García, Bianca X.
collection PubMed
description In the title compound, C(23)H(16)O(2)S, the thio­phene group is rotationally disordered into two fractions almost parallel to each other, with occupation factors of 0.523 (7) and 0.477 (7), and subtending dihedral angles of 10.5 (5) and 9.3 (5)°, respectively, to the thio­phene group. The mol­ecules are held together by weak C—H⋯O and C—H⋯π hydrogen bonds, producing a laminar arrangement, which are further connected in a perpendicular fashion by S⋯π contacts [S⋯centroid = 3.539 (8) and 3.497 (8) Å]. In spite of the presence of the entended pyrene group, the structure does not present any parallel π–π stacking inter­actions. The structure was refined as an inversion twin.
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spelling pubmed-47198842016-02-11 Crystal structure of 2-(thio­phen-3-yl)ethyl pyrene-1-carboxyl­ate Valderrama-García, Bianca X. Reyes-Martínez, Reyna Hernández-Ortega, Simón Morales-Morales, David Rivera, Ernesto Acta Crystallogr E Crystallogr Commun Data Reports In the title compound, C(23)H(16)O(2)S, the thio­phene group is rotationally disordered into two fractions almost parallel to each other, with occupation factors of 0.523 (7) and 0.477 (7), and subtending dihedral angles of 10.5 (5) and 9.3 (5)°, respectively, to the thio­phene group. The mol­ecules are held together by weak C—H⋯O and C—H⋯π hydrogen bonds, producing a laminar arrangement, which are further connected in a perpendicular fashion by S⋯π contacts [S⋯centroid = 3.539 (8) and 3.497 (8) Å]. In spite of the presence of the entended pyrene group, the structure does not present any parallel π–π stacking inter­actions. The structure was refined as an inversion twin. International Union of Crystallography 2015-11-11 /pmc/articles/PMC4719884/ /pubmed/26870531 http://dx.doi.org/10.1107/S2056989015020873 Text en © Valderrama-García 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
Valderrama-García, Bianca X.
Reyes-Martínez, Reyna
Hernández-Ortega, Simón
Morales-Morales, David
Rivera, Ernesto
Crystal structure of 2-(thio­phen-3-yl)ethyl pyrene-1-carboxyl­ate
title Crystal structure of 2-(thio­phen-3-yl)ethyl pyrene-1-carboxyl­ate
title_full Crystal structure of 2-(thio­phen-3-yl)ethyl pyrene-1-carboxyl­ate
title_fullStr Crystal structure of 2-(thio­phen-3-yl)ethyl pyrene-1-carboxyl­ate
title_full_unstemmed Crystal structure of 2-(thio­phen-3-yl)ethyl pyrene-1-carboxyl­ate
title_short Crystal structure of 2-(thio­phen-3-yl)ethyl pyrene-1-carboxyl­ate
title_sort crystal structure of 2-(thio­phen-3-yl)ethyl pyrene-1-carboxyl­ate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719884/
https://www.ncbi.nlm.nih.gov/pubmed/26870531
http://dx.doi.org/10.1107/S2056989015020873
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