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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...
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/PMC4645074/ https://www.ncbi.nlm.nih.gov/pubmed/26594545 http://dx.doi.org/10.1107/S205698901501806X |
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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 |
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