Zareef Muhammad, Iqbal Rashid, Parvez Masood
Acta Crystallogr Sect E Struct Rep Online. 2008 May 3;64(Pt 6):o952-3. doi: 10.1107/S1600536808012361.
In the asymmetric unit of the title compound, C(13)H(11)N(3)OS·0.5H(2)O, there are two independent mol-ecules of 4-benzyl-3-(2-fur-yl)-1H-1,2,4-triazole-5(4H)-thione and a water mol-ecule of hydration. The conformation of the two organic mol-ecules is slightly different, the dihedral angles formed by the furyl and triazole rings being 5.63 (15) and 17.66 (13)°. The water mol-ecule of hydration links three adjacent triazole mol-ecules to form a cluster via inter-molecular 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 inter-molecular C-H⋯S, C-H⋯O and C-H⋯N hydrogen bonds and by π-π stacking inter-actions involving the furyl and triazole rings of centrosymmetrically related mol-ecules, with a centroid-centroid separation of 3.470 (2) Å.
在标题化合物C(13)H(11)N(3)OS·0.5H(2)O的不对称单元中,有两个独立的4-苄基-3-(2-呋喃基)-1H-1,2,4-三唑-5(4H)-硫酮分子和一个结晶水分子。两个有机分子的构象略有不同,呋喃环和三唑环形成的二面角分别为5.63 (15)°和17.66 (13)°。结晶水分子通过分子间的O-H⋯S、N-H⋯S和N-H⋯O氢键连接三个相邻的三唑分子形成一个簇,生成一个具有R(3) (3)(10)图集的十元环。晶体结构通过分子内和分子间的C-H⋯S、C-H⋯O和C-H⋯N氢键以及涉及中心对称相关分子的呋喃环和三唑环的π-π堆积相互作用进一步稳定,质心间距为3.470 (2) Å。