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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...
Autores principales: | , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
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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. |
format | Text |
id | pubmed-2979111 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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