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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...

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Autores principales: El-Emam, Ali A., Al-Omar, Mohamed A., Al-Tamimi, Abdul-Malek S., Ng, Seik Weng, Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
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.
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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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