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...

Descripción completa

Detalles Bibliográficos
Autores principales: Castro Agudelo, Brian, Cárdenas, Juan C., Macías, Mario A., Ochoa-Puentes, Cristian, Sierra, Cesar A.
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