Yusof Mohd Sukeri Mohd, Embong Nur Farhana, Arshad Suhana, Razak Ibrahim Abdul
Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o1029. doi: 10.1107/S1600536812008859. Epub 2012 Mar 10.
In the title compound, C(12)H(12)ClF(3)N(2)OS, the dihedral angle between the benzene ring and the thio-urea fragment is 69.41 (5)°. The thio-urea N-H atoms adopt an anti conformation, such that one of them forms an intra-molecular N-H⋯O hydrogen bond, generating an S(6) ring. In the crystal, both N-H groups form inversion dimers, one via a pair of N-H⋯S hydrogen bonds and one via a pair of N-H⋯O hydrogen bonds. These lead to R(2) (2)(8) and R(2) (2)(12) loops, respectively. Weak C-H⋯Cl, C-H⋯F, C-H⋯S and π-π [centroid-centroid separation = 3.7098 (6)Å and slippage = 1.853 Å] inter-actions also occur.
在标题化合物C(12)H(12)ClF(3)N(2)OS中，苯环与硫脲片段之间的二面角为69.41 (5)°。硫脲的N-H原子呈反式构象，其中一个形成分子内N-H⋯O氢键，生成一个S(6)环。在晶体中，两个N-H基团均形成反演二聚体，一个通过一对N-H⋯S氢键形成，另一个通过一对N-H⋯O氢键形成。这些分别导致R(2) (2)(8)和R(2) (2)(12)环。还存在弱的C-H⋯Cl、C-H⋯F、C-H⋯S和π-π [质心-质心间距 = 3.7098 (6)Å，滑移 = 1.853 Å]相互作用。
