Pervez Humayun, Khan Nazia, Iqbal Mohammad S, Yaqub Muhammad, Tahir M Nawaz
Acta Crystallogr Sect E Struct Rep Online. 2012 Sep 1;68(Pt 9):o2731. doi: 10.1107/S1600536812035076. Epub 2012 Aug 23.
In the title compound, C(16)H(13)ClN(4)OS, the isatin ring system is oriented at dihedral angles of 10.60 (7) and 72.60 (3)° with respect to the thio-semicarbazide and 2-chloro-benzyl groups, respectively. The near planarity of the isatin and thio-semicarbazide groups [r.m.s. deviations of 0.0420 and 0.0163 Å, respectively] is reinforced by intra-molecular N-H⋯O and N-H⋯N hydrogen bonds, which generate S(6) and S(5) rings, respectively. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R(2) (2)(8) loops. Aromatic π-π stacking inter-actions between the centroids of heterocyclic five-membered and benzene rings [distance = 3.6866 (11) Å] are also observed.
在标题化合物C(16)H(13)ClN(4)OS中,异吲哚酮环系相对于硫代氨基脲和2-氯苄基的二面角分别为10.60 (7)°和72.60 (3)°。异吲哚酮和硫代氨基脲基团的近似平面性(均方根偏差分别为0.0420和0.0163 Å)通过分子内N-H⋯O和N-H⋯N氢键得到加强,这两种氢键分别形成了S(6)环和S(5)环。在晶体中,由成对的N-H⋯O氢键连接的反演二聚体形成了R(2) (2)(8)环。还观察到杂环五元环和苯环的质心之间存在芳香π-π堆积相互作用[距离 = 3.6866 (11) Å]。