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3-(Adamantan-1-yl)-4-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione dichloromethane hemisolvate
The asymmetric unit of the title dichloromethane hemisolvate, C(24)H(33)N(5)S·0.5CH(2)Cl(2), comprises an adamantanyl/triazole derivative and half a CH(2)Cl(2) molecule of crystallization; the latter is disordered about a twofold axis of symmetry. The piperazine ring has a chair conformation and...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3379353/ https://www.ncbi.nlm.nih.gov/pubmed/22719551 http://dx.doi.org/10.1107/S1600536812021393 |
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author | El-Emam, Ali A. Al-Omar, Mohamed A. Al-Tamimi, Abdul-Malek S. Ng, Seik Weng Tiekink, Edward R. T. |
author_facet | El-Emam, Ali A. Al-Omar, Mohamed A. Al-Tamimi, Abdul-Malek S. Ng, Seik Weng Tiekink, Edward R. T. |
author_sort | El-Emam, Ali A. |
collection | PubMed |
description | The asymmetric unit of the title dichloromethane hemisolvate, C(24)H(33)N(5)S·0.5CH(2)Cl(2), comprises an adamantanyl/triazole derivative and half a CH(2)Cl(2) molecule of crystallization; the latter is disordered about a twofold axis of symmetry. The piperazine ring has a chair conformation and the two N-bound substituents occupy equatorial positions. The piperazine residue is almost normal to the triazole ring [N—N—C—N torsion angle = −79.9 (3)°] so that to a first approximation, the molecule has an L-shape. Linear supramolecular chains parallel to [001] are formed via C—H⋯S interactions. Two such chains are linked into a double chain via C—H⋯Cl interactions involving the disordered CH(2)Cl(2) molecules of solvation. |
format | Online Article Text |
id | pubmed-3379353 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-33793532012-06-20 3-(Adamantan-1-yl)-4-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione dichloromethane hemisolvate El-Emam, Ali A. Al-Omar, Mohamed A. Al-Tamimi, Abdul-Malek S. Ng, Seik Weng Tiekink, Edward R. T. Acta Crystallogr Sect E Struct Rep Online Organic Papers The asymmetric unit of the title dichloromethane hemisolvate, C(24)H(33)N(5)S·0.5CH(2)Cl(2), comprises an adamantanyl/triazole derivative and half a CH(2)Cl(2) molecule of crystallization; the latter is disordered about a twofold axis of symmetry. The piperazine ring has a chair conformation and the two N-bound substituents occupy equatorial positions. The piperazine residue is almost normal to the triazole ring [N—N—C—N torsion angle = −79.9 (3)°] so that to a first approximation, the molecule has an L-shape. Linear supramolecular chains parallel to [001] are formed via C—H⋯S interactions. Two such chains are linked into a double chain via C—H⋯Cl interactions involving the disordered CH(2)Cl(2) molecules of solvation. International Union of Crystallography 2012-05-19 /pmc/articles/PMC3379353/ /pubmed/22719551 http://dx.doi.org/10.1107/S1600536812021393 Text en © El-Emam et al. 2012 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 | Organic Papers El-Emam, Ali A. Al-Omar, Mohamed A. Al-Tamimi, Abdul-Malek S. Ng, Seik Weng Tiekink, Edward R. T. 3-(Adamantan-1-yl)-4-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione dichloromethane hemisolvate |
title | 3-(Adamantan-1-yl)-4-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione dichloromethane hemisolvate |
title_full | 3-(Adamantan-1-yl)-4-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione dichloromethane hemisolvate |
title_fullStr | 3-(Adamantan-1-yl)-4-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione dichloromethane hemisolvate |
title_full_unstemmed | 3-(Adamantan-1-yl)-4-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione dichloromethane hemisolvate |
title_short | 3-(Adamantan-1-yl)-4-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione dichloromethane hemisolvate |
title_sort | 3-(adamantan-1-yl)-4-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-1h-1,2,4-triazole-5(4h)-thione dichloromethane hemisolvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3379353/ https://www.ncbi.nlm.nih.gov/pubmed/22719551 http://dx.doi.org/10.1107/S1600536812021393 |
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