Acta Cryst. (2008). E64, o952-o953  [ doi:10.1107/S1600536808012361 ]

4-Benzyl-3-(2-furyl)-1H-1,2,4-triazole-5(4H)-thione hemihydrate

M. Zareef, R. Iqbal and M. Parvez

Abstract: In the asymmetric unit of the title compound, C₁₃H₁₁N₃OS·0.5H₂O, 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-HS, N-HS and N-HO hydrogen bonds, generating a 10-membered ring of graph set R³₃(10). The crystal structure is further stabilized by intra- and intermolecular C-HS, C-HO and C-HN hydrogen bonds and by - stacking interactions involving the furyl and triazole rings of centrosymmetrically related molecules, with a centroid-centroid separation of 3.470 (2) Å.

Online 3 May 2008

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