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Crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione
The title compound, C(18)H(20)ClN(3)S, is a functionalized triazoline-3-thione derivative. The benzene ring is almost perpendicular to the planar 1,2,4-triazole ring [maximum deviation = 0.007 (1) Å] with a dihedral angle of 89.61 (5)° between them and there is an adamantane substituent at the 3-po...
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/PMC4384613/ https://www.ncbi.nlm.nih.gov/pubmed/25878859 http://dx.doi.org/10.1107/S2056989015000596 |
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author | Al-Wabli, Reem I. El-Emam, Ali A. Alroqi, Obaid S. Chidan Kumar, C. S. Fun, Hoong-Kun |
author_facet | Al-Wabli, Reem I. El-Emam, Ali A. Alroqi, Obaid S. Chidan Kumar, C. S. Fun, Hoong-Kun |
author_sort | Al-Wabli, Reem I. |
collection | PubMed |
description | The title compound, C(18)H(20)ClN(3)S, is a functionalized triazoline-3-thione derivative. The benzene ring is almost perpendicular to the planar 1,2,4-triazole ring [maximum deviation = 0.007 (1) Å] with a dihedral angle of 89.61 (5)° between them and there is an adamantane substituent at the 3-position of the triazolethione ring. In the crystal, N—H⋯S hydrogen-bonding interactions link the molecules into chains extending along the c-axis direction. The crystal packing is further stabilized by weak C—H⋯π interactions that link adjacent chains into a two-dimensional structure in the bc plane. The crystal studied was an inversion twin with a 0.50 (3):0.50 (3) domain ratio. |
format | Online Article Text |
id | pubmed-4384613 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-43846132015-04-15 Crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione Al-Wabli, Reem I. El-Emam, Ali A. Alroqi, Obaid S. Chidan Kumar, C. S. Fun, Hoong-Kun Acta Crystallogr E Crystallogr Commun Data Reports The title compound, C(18)H(20)ClN(3)S, is a functionalized triazoline-3-thione derivative. The benzene ring is almost perpendicular to the planar 1,2,4-triazole ring [maximum deviation = 0.007 (1) Å] with a dihedral angle of 89.61 (5)° between them and there is an adamantane substituent at the 3-position of the triazolethione ring. In the crystal, N—H⋯S hydrogen-bonding interactions link the molecules into chains extending along the c-axis direction. The crystal packing is further stabilized by weak C—H⋯π interactions that link adjacent chains into a two-dimensional structure in the bc plane. The crystal studied was an inversion twin with a 0.50 (3):0.50 (3) domain ratio. International Union of Crystallography 2015-01-17 /pmc/articles/PMC4384613/ /pubmed/25878859 http://dx.doi.org/10.1107/S2056989015000596 Text en © Al-Wabli 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 Al-Wabli, Reem I. El-Emam, Ali A. Alroqi, Obaid S. Chidan Kumar, C. S. Fun, Hoong-Kun Crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione |
title | Crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione |
title_full | Crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione |
title_fullStr | Crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione |
title_full_unstemmed | Crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione |
title_short | Crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5(4H)-thione |
title_sort | crystal structure of 3-(adamantan-1-yl)-4-(4-chlorophenyl)-1h-1,2,4-triazole-5(4h)-thione |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4384613/ https://www.ncbi.nlm.nih.gov/pubmed/25878859 http://dx.doi.org/10.1107/S2056989015000596 |
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