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(E)-4-[(4-Fluoro­benzyl­idene)amino]-3-[1-(4-isobutyl­phen­yl)eth­yl]-1-(morpholino­meth­yl)-1H-1,2,4-triazole-5(4H)-thione methanol hemisolvate

In the title compound, C(26)H(32)FN(5)OS·0.5CH(4)O, the methyl group of the methanol solvent mol­ecule is disordered over two sites with equal occupancies and the solvent is further disordered about a crystallographic twofold rotation axis. The organic mol­ecule exists in a trans configuration with...

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Autores principales: Goh, Jia Hao, Fun, Hoong-Kun, Vinayaka, A. C., Kalluraya, B.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979111/
https://www.ncbi.nlm.nih.gov/pubmed/21579255
http://dx.doi.org/10.1107/S1600536810015217
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author Goh, Jia Hao
Fun, Hoong-Kun
Vinayaka, A. C.
Kalluraya, B.
author_facet Goh, Jia Hao
Fun, Hoong-Kun
Vinayaka, A. C.
Kalluraya, B.
author_sort Goh, Jia Hao
collection PubMed
description In the title compound, C(26)H(32)FN(5)OS·0.5CH(4)O, the methyl group of the methanol solvent mol­ecule is disordered over two sites with equal occupancies and the solvent is further disordered about a crystallographic twofold rotation axis. The organic mol­ecule exists in a trans configuration with respect to the acyclic C=N bond. An intra­molecular C—H⋯S hydrogen bond generates an S(6) ring motif. The morpholine ring adopts a chair conformation. The essentially planar 1,2,4-triazole ring [maximum deviation = 0.013 (2) Å] forms dihedral angles of 11.21 (10) and 67.53 (11)°, respectively, with the fluoro­phenyl unit and the isobutyl-substituted benzene ring. The crystal structure is stabilized by a weak inter­molecular C—H⋯π inter­action.
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spelling pubmed-29791112010-12-30 (E)-4-[(4-Fluoro­benzyl­idene)amino]-3-[1-(4-isobutyl­phen­yl)eth­yl]-1-(morpholino­meth­yl)-1H-1,2,4-triazole-5(4H)-thione methanol hemisolvate Goh, Jia Hao Fun, Hoong-Kun Vinayaka, A. C. Kalluraya, B. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(26)H(32)FN(5)OS·0.5CH(4)O, the methyl group of the methanol solvent mol­ecule is disordered over two sites with equal occupancies and the solvent is further disordered about a crystallographic twofold rotation axis. The organic mol­ecule exists in a trans configuration with respect to the acyclic C=N bond. An intra­molecular C—H⋯S hydrogen bond generates an S(6) ring motif. The morpholine ring adopts a chair conformation. The essentially planar 1,2,4-triazole ring [maximum deviation = 0.013 (2) Å] forms dihedral angles of 11.21 (10) and 67.53 (11)°, respectively, with the fluoro­phenyl unit and the isobutyl-substituted benzene ring. The crystal structure is stabilized by a weak inter­molecular C—H⋯π inter­action. International Union of Crystallography 2010-04-30 /pmc/articles/PMC2979111/ /pubmed/21579255 http://dx.doi.org/10.1107/S1600536810015217 Text en © Goh et al. 2010 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
Goh, Jia Hao
Fun, Hoong-Kun
Vinayaka, A. C.
Kalluraya, B.
(E)-4-[(4-Fluoro­benzyl­idene)amino]-3-[1-(4-isobutyl­phen­yl)eth­yl]-1-(morpholino­meth­yl)-1H-1,2,4-triazole-5(4H)-thione methanol hemisolvate
title (E)-4-[(4-Fluoro­benzyl­idene)amino]-3-[1-(4-isobutyl­phen­yl)eth­yl]-1-(morpholino­meth­yl)-1H-1,2,4-triazole-5(4H)-thione methanol hemisolvate
title_full (E)-4-[(4-Fluoro­benzyl­idene)amino]-3-[1-(4-isobutyl­phen­yl)eth­yl]-1-(morpholino­meth­yl)-1H-1,2,4-triazole-5(4H)-thione methanol hemisolvate
title_fullStr (E)-4-[(4-Fluoro­benzyl­idene)amino]-3-[1-(4-isobutyl­phen­yl)eth­yl]-1-(morpholino­meth­yl)-1H-1,2,4-triazole-5(4H)-thione methanol hemisolvate
title_full_unstemmed (E)-4-[(4-Fluoro­benzyl­idene)amino]-3-[1-(4-isobutyl­phen­yl)eth­yl]-1-(morpholino­meth­yl)-1H-1,2,4-triazole-5(4H)-thione methanol hemisolvate
title_short (E)-4-[(4-Fluoro­benzyl­idene)amino]-3-[1-(4-isobutyl­phen­yl)eth­yl]-1-(morpholino­meth­yl)-1H-1,2,4-triazole-5(4H)-thione methanol hemisolvate
title_sort (e)-4-[(4-fluoro­benzyl­idene)amino]-3-[1-(4-isobutyl­phen­yl)eth­yl]-1-(morpholino­meth­yl)-1h-1,2,4-triazole-5(4h)-thione methanol hemisolvate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979111/
https://www.ncbi.nlm.nih.gov/pubmed/21579255
http://dx.doi.org/10.1107/S1600536810015217
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