Cargando…
Crystal structure of ethyl (E)-2-cyano-3-(thiophen-2-yl)acrylate: two conformers forming a discrete disorder
In the title compound, C(10)H(9)NO(2)S, all the non-H atoms, except for the ethyl fragment, lie nearly in the same plane. Despite the molecular planarity, the ethyl fragment presents more than one conformation, giving rise to a discrete disorder, which was modelled with two different crystallograph...
Autores principales: | , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2017
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5588562/ https://www.ncbi.nlm.nih.gov/pubmed/28932456 http://dx.doi.org/10.1107/S2056989017010799 |
_version_ | 1783262197119451136 |
---|---|
author | Castro Agudelo, Brian Cárdenas, Juan C. Macías, Mario A. Ochoa-Puentes, Cristian Sierra, Cesar A. |
author_facet | Castro Agudelo, Brian Cárdenas, Juan C. Macías, Mario A. Ochoa-Puentes, Cristian Sierra, Cesar A. |
author_sort | Castro Agudelo, Brian |
collection | PubMed |
description | In the title compound, C(10)H(9)NO(2)S, all the non-H atoms, except for the ethyl fragment, lie nearly in the same plane. Despite the molecular planarity, the ethyl fragment presents more than one conformation, giving rise to a discrete disorder, which was modelled with two different crystallographic sites for the ethoxy O and ethoxy α-C atoms, with occupancy values of 0.5. In the crystal, the three-dimensional array is mainly directed by C—H⋯(O,N) interactions, giving rise to inversion dimers with R (2) (2)(10) and R (2) (2)(14) motifs and infinite chains running along the [100] direction. |
format | Online Article Text |
id | pubmed-5588562 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-55885622017-09-20 Crystal structure of ethyl (E)-2-cyano-3-(thiophen-2-yl)acrylate: two conformers forming a discrete disorder Castro Agudelo, Brian Cárdenas, Juan C. Macías, Mario A. Ochoa-Puentes, Cristian Sierra, Cesar A. Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(10)H(9)NO(2)S, all the non-H atoms, except for the ethyl fragment, lie nearly in the same plane. Despite the molecular planarity, the ethyl fragment presents more than one conformation, giving rise to a discrete disorder, which was modelled with two different crystallographic sites for the ethoxy O and ethoxy α-C atoms, with occupancy values of 0.5. In the crystal, the three-dimensional array is mainly directed by C—H⋯(O,N) interactions, giving rise to inversion dimers with R (2) (2)(10) and R (2) (2)(14) motifs and infinite chains running along the [100] direction. International Union of Crystallography 2017-08-04 /pmc/articles/PMC5588562/ /pubmed/28932456 http://dx.doi.org/10.1107/S2056989017010799 Text en © Castro Agudelo et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ 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/2.0/uk/ |
spellingShingle | Research Communications Castro Agudelo, Brian Cárdenas, Juan C. Macías, Mario A. Ochoa-Puentes, Cristian Sierra, Cesar A. Crystal structure of ethyl (E)-2-cyano-3-(thiophen-2-yl)acrylate: two conformers forming a discrete disorder |
title | Crystal structure of ethyl (E)-2-cyano-3-(thiophen-2-yl)acrylate: two conformers forming a discrete disorder |
title_full | Crystal structure of ethyl (E)-2-cyano-3-(thiophen-2-yl)acrylate: two conformers forming a discrete disorder |
title_fullStr | Crystal structure of ethyl (E)-2-cyano-3-(thiophen-2-yl)acrylate: two conformers forming a discrete disorder |
title_full_unstemmed | Crystal structure of ethyl (E)-2-cyano-3-(thiophen-2-yl)acrylate: two conformers forming a discrete disorder |
title_short | Crystal structure of ethyl (E)-2-cyano-3-(thiophen-2-yl)acrylate: two conformers forming a discrete disorder |
title_sort | crystal structure of ethyl (e)-2-cyano-3-(thiophen-2-yl)acrylate: two conformers forming a discrete disorder |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5588562/ https://www.ncbi.nlm.nih.gov/pubmed/28932456 http://dx.doi.org/10.1107/S2056989017010799 |
work_keys_str_mv | AT castroagudelobrian crystalstructureofethyle2cyano3thiophen2ylacrylatetwoconformersformingadiscretedisorder AT cardenasjuanc crystalstructureofethyle2cyano3thiophen2ylacrylatetwoconformersformingadiscretedisorder AT maciasmarioa crystalstructureofethyle2cyano3thiophen2ylacrylatetwoconformersformingadiscretedisorder AT ochoapuentescristian crystalstructureofethyle2cyano3thiophen2ylacrylatetwoconformersformingadiscretedisorder AT sierracesara crystalstructureofethyle2cyano3thiophen2ylacrylatetwoconformersformingadiscretedisorder |