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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
Descripción
Sumario: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.