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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...

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Detalles Bibliográficos
Autores principales: Zareef, Muhammad, Iqbal, Rashid, Parvez, Masood
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2008
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.
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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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