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4-Benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate
In the asymmetric unit of the title compound, C(13)H(11)N(3)OS·0.5H(2)O, there are two independent molecules of 4-benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione and a water molecule of hydration. The conformation of the two organic molecules is slightly different, the dihedral angles formed b...
Autores principales: | , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2008
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2961370/ https://www.ncbi.nlm.nih.gov/pubmed/21202686 http://dx.doi.org/10.1107/S1600536808012361 |
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author | Zareef, Muhammad Iqbal, Rashid Parvez, Masood |
author_facet | Zareef, Muhammad Iqbal, Rashid Parvez, Masood |
author_sort | Zareef, Muhammad |
collection | PubMed |
description | In the asymmetric unit of the title compound, C(13)H(11)N(3)OS·0.5H(2)O, there are two independent molecules of 4-benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione and a water molecule of hydration. The conformation of the two organic molecules is slightly different, the dihedral angles formed by the furyl and triazole rings being 5.63 (15) and 17.66 (13)°. The water molecule of hydration links three adjacent triazole molecules to form a cluster via intermolecular O—H⋯S, N—H⋯S and N—H⋯O hydrogen bonds, generating a 10-membered ring of graph set R (3) (3)(10). The crystal structure is further stabilized by intra- and intermolecular C—H⋯S, C—H⋯O and C—H⋯N hydrogen bonds and by π–π stacking interactions involving the furyl and triazole rings of centrosymmetrically related molecules, with a centroid–centroid separation of 3.470 (2) Å. |
format | Text |
id | pubmed-2961370 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2008 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29613702010-12-30 4-Benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate Zareef, Muhammad Iqbal, Rashid Parvez, Masood Acta Crystallogr Sect E Struct Rep Online Organic Papers In the asymmetric unit of the title compound, C(13)H(11)N(3)OS·0.5H(2)O, there are two independent molecules of 4-benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione and a water molecule of hydration. The conformation of the two organic molecules is slightly different, the dihedral angles formed by the furyl and triazole rings being 5.63 (15) and 17.66 (13)°. The water molecule of hydration links three adjacent triazole molecules to form a cluster via intermolecular O—H⋯S, N—H⋯S and N—H⋯O hydrogen bonds, generating a 10-membered ring of graph set R (3) (3)(10). The crystal structure is further stabilized by intra- and intermolecular C—H⋯S, C—H⋯O and C—H⋯N hydrogen bonds and by π–π stacking interactions involving the furyl and triazole rings of centrosymmetrically related molecules, with a centroid–centroid separation of 3.470 (2) Å. International Union of Crystallography 2008-05-03 /pmc/articles/PMC2961370/ /pubmed/21202686 http://dx.doi.org/10.1107/S1600536808012361 Text en © Zareef et al. 2008 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 Zareef, Muhammad Iqbal, Rashid Parvez, Masood 4-Benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate |
title | 4-Benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate |
title_full | 4-Benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate |
title_fullStr | 4-Benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate |
title_full_unstemmed | 4-Benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate |
title_short | 4-Benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate |
title_sort | 4-benzyl-3-(2-furyl)-1h-1,2,4-triazole-5(4h)-thione hemihydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2961370/ https://www.ncbi.nlm.nih.gov/pubmed/21202686 http://dx.doi.org/10.1107/S1600536808012361 |
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