Cargando…

Crystal structure of N-[(4-eth­oxy­phen­yl)carbamo­thio­yl]cyclo­hexa­ne­carboxamide

The asymmetric unit of the title compound, C(16)H(22)N(2)O(2)S, contains two crystallographically independent mol­ecules (A and B). In mol­ecule A, the cyclo­hexane ring is disordered over two orientations [occupancy ratio 0.841 (10):0.159 (10)]. In each mol­ecule, the central carbonyl thio­urea uni...

Descripción completa

Detalles Bibliográficos
Autores principales: Vimala, G., Haribabu, J., Srividya, S., Karvembu, R., SubbiahPandi, A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4645074/
https://www.ncbi.nlm.nih.gov/pubmed/26594545
http://dx.doi.org/10.1107/S205698901501806X
_version_ 1782400756113997824
author Vimala, G.
Haribabu, J.
Srividya, S.
Karvembu, R.
SubbiahPandi, A.
author_facet Vimala, G.
Haribabu, J.
Srividya, S.
Karvembu, R.
SubbiahPandi, A.
author_sort Vimala, G.
collection PubMed
description The asymmetric unit of the title compound, C(16)H(22)N(2)O(2)S, contains two crystallographically independent mol­ecules (A and B). In mol­ecule A, the cyclo­hexane ring is disordered over two orientations [occupancy ratio 0.841 (10):0.159 (10)]. In each mol­ecule, the central carbonyl thio­urea unit is nearly planar (r.m.s. deviations for all non-H atoms of 0.034 Å in mol­ecule A and 0.094 Å in mol­ecule B). In both mol­ecules, the cyclo­hexane ring adopts a chair conformation. The mean plane of the cyclo­hexane ring makes dihedral angles of 35.8 (4) (mol­ecule A) and 20.7 (3)° (mol­ecule B) with that of the benzene ring. Each mol­ecule features an intra­molecular N—H⋯O hydrogen bond, which closes an S(6) ring motif. In the crystal, mol­ecules are linked via pairs of weak N—H⋯S inter­actions, forming inversion dimers with an R (2) (2)(8) ring motif for both mol­ecules. The crystal structure also features weak C—H⋯π ring inter­actions.
format Online
Article
Text
id pubmed-4645074
institution National Center for Biotechnology Information
language English
publishDate 2015
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-46450742015-11-20 Crystal structure of N-[(4-eth­oxy­phen­yl)carbamo­thio­yl]cyclo­hexa­ne­carboxamide Vimala, G. Haribabu, J. Srividya, S. Karvembu, R. SubbiahPandi, A. Acta Crystallogr E Crystallogr Commun Data Reports The asymmetric unit of the title compound, C(16)H(22)N(2)O(2)S, contains two crystallographically independent mol­ecules (A and B). In mol­ecule A, the cyclo­hexane ring is disordered over two orientations [occupancy ratio 0.841 (10):0.159 (10)]. In each mol­ecule, the central carbonyl thio­urea unit is nearly planar (r.m.s. deviations for all non-H atoms of 0.034 Å in mol­ecule A and 0.094 Å in mol­ecule B). In both mol­ecules, the cyclo­hexane ring adopts a chair conformation. The mean plane of the cyclo­hexane ring makes dihedral angles of 35.8 (4) (mol­ecule A) and 20.7 (3)° (mol­ecule B) with that of the benzene ring. Each mol­ecule features an intra­molecular N—H⋯O hydrogen bond, which closes an S(6) ring motif. In the crystal, mol­ecules are linked via pairs of weak N—H⋯S inter­actions, forming inversion dimers with an R (2) (2)(8) ring motif for both mol­ecules. The crystal structure also features weak C—H⋯π ring inter­actions. International Union of Crystallography 2015-10-07 /pmc/articles/PMC4645074/ /pubmed/26594545 http://dx.doi.org/10.1107/S205698901501806X Text en © Vimala 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
Vimala, G.
Haribabu, J.
Srividya, S.
Karvembu, R.
SubbiahPandi, A.
Crystal structure of N-[(4-eth­oxy­phen­yl)carbamo­thio­yl]cyclo­hexa­ne­carboxamide
title Crystal structure of N-[(4-eth­oxy­phen­yl)carbamo­thio­yl]cyclo­hexa­ne­carboxamide
title_full Crystal structure of N-[(4-eth­oxy­phen­yl)carbamo­thio­yl]cyclo­hexa­ne­carboxamide
title_fullStr Crystal structure of N-[(4-eth­oxy­phen­yl)carbamo­thio­yl]cyclo­hexa­ne­carboxamide
title_full_unstemmed Crystal structure of N-[(4-eth­oxy­phen­yl)carbamo­thio­yl]cyclo­hexa­ne­carboxamide
title_short Crystal structure of N-[(4-eth­oxy­phen­yl)carbamo­thio­yl]cyclo­hexa­ne­carboxamide
title_sort crystal structure of n-[(4-eth­oxy­phen­yl)carbamo­thio­yl]cyclo­hexa­ne­carboxamide
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4645074/
https://www.ncbi.nlm.nih.gov/pubmed/26594545
http://dx.doi.org/10.1107/S205698901501806X
work_keys_str_mv AT vimalag crystalstructureofn4ethoxyphenylcarbamothioylcyclohexanecarboxamide
AT haribabuj crystalstructureofn4ethoxyphenylcarbamothioylcyclohexanecarboxamide
AT srividyas crystalstructureofn4ethoxyphenylcarbamothioylcyclohexanecarboxamide
AT karvembur crystalstructureofn4ethoxyphenylcarbamothioylcyclohexanecarboxamide
AT subbiahpandia crystalstructureofn4ethoxyphenylcarbamothioylcyclohexanecarboxamide