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3-[5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-N-phenyl-5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1H-pyrazole-1-carbothioamide dimethylformamide hemisolvate
The essentially planar pyrazole ring (r.m.s. deviation = 0.013 Å) in the title hemisolvate, C(31)H(33)N(7)S·0.5C(3)H(7)NO, is almost coplanar with the pendant thiourea residue [N—N—C—S torsion angle = −173.2 (4)°] and slightly twisted with respect to the triazole ring [dihedral angle = 7.7 (3)°]. A...
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/PMC3393261/ https://www.ncbi.nlm.nih.gov/pubmed/22807818 http://dx.doi.org/10.1107/S1600536812024488 |
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author | Abdel-Wahab, Bakr F. Mohamed, Hanan A. Ng, Seik Weng Tiekink, Edward R. T. |
author_facet | Abdel-Wahab, Bakr F. Mohamed, Hanan A. Ng, Seik Weng Tiekink, Edward R. T. |
author_sort | Abdel-Wahab, Bakr F. |
collection | PubMed |
description | The essentially planar pyrazole ring (r.m.s. deviation = 0.013 Å) in the title hemisolvate, C(31)H(33)N(7)S·0.5C(3)H(7)NO, is almost coplanar with the pendant thiourea residue [N—N—C—S torsion angle = −173.2 (4)°] and slightly twisted with respect to the triazole ring [dihedral angle = 7.7 (3)°]. An intramolecular thiourea–pyrazole N—H⋯N hydrogen bond, via an S(5) loop, is formed. Supramolecular chains along the c axis are formed in the crystal via piperidine–triazole C—H⋯N interactions. These are bridged into loosely associated double chains via C—H⋯O interactions involving the disordered (over two positions) dimethylformamide solvent molecules. The thiourea-bound phenyl ring is also disordered over two positions of equal occupancy. |
format | Online Article Text |
id | pubmed-3393261 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-33932612012-07-17 3-[5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-N-phenyl-5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1H-pyrazole-1-carbothioamide dimethylformamide hemisolvate Abdel-Wahab, Bakr F. Mohamed, Hanan A. Ng, Seik Weng Tiekink, Edward R. T. Acta Crystallogr Sect E Struct Rep Online Organic Papers The essentially planar pyrazole ring (r.m.s. deviation = 0.013 Å) in the title hemisolvate, C(31)H(33)N(7)S·0.5C(3)H(7)NO, is almost coplanar with the pendant thiourea residue [N—N—C—S torsion angle = −173.2 (4)°] and slightly twisted with respect to the triazole ring [dihedral angle = 7.7 (3)°]. An intramolecular thiourea–pyrazole N—H⋯N hydrogen bond, via an S(5) loop, is formed. Supramolecular chains along the c axis are formed in the crystal via piperidine–triazole C—H⋯N interactions. These are bridged into loosely associated double chains via C—H⋯O interactions involving the disordered (over two positions) dimethylformamide solvent molecules. The thiourea-bound phenyl ring is also disordered over two positions of equal occupancy. International Union of Crystallography 2012-06-02 /pmc/articles/PMC3393261/ /pubmed/22807818 http://dx.doi.org/10.1107/S1600536812024488 Text en © Abdel-Wahab 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 Abdel-Wahab, Bakr F. Mohamed, Hanan A. Ng, Seik Weng Tiekink, Edward R. T. 3-[5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-N-phenyl-5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1H-pyrazole-1-carbothioamide dimethylformamide hemisolvate |
title | 3-[5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-N-phenyl-5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1H-pyrazole-1-carbothioamide dimethylformamide hemisolvate |
title_full | 3-[5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-N-phenyl-5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1H-pyrazole-1-carbothioamide dimethylformamide hemisolvate |
title_fullStr | 3-[5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-N-phenyl-5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1H-pyrazole-1-carbothioamide dimethylformamide hemisolvate |
title_full_unstemmed | 3-[5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-N-phenyl-5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1H-pyrazole-1-carbothioamide dimethylformamide hemisolvate |
title_short | 3-[5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-N-phenyl-5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1H-pyrazole-1-carbothioamide dimethylformamide hemisolvate |
title_sort | 3-[5-methyl-1-(4-methylphenyl)-1h-1,2,3-triazol-4-yl]-n-phenyl-5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1h-pyrazole-1-carbothioamide dimethylformamide hemisolvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3393261/ https://www.ncbi.nlm.nih.gov/pubmed/22807818 http://dx.doi.org/10.1107/S1600536812024488 |
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