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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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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. |
format | Online Article Text |
id | pubmed-4719884 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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