Zhang Li-Dan, Gao Chao, Song Xue-Jiao, Yu Luo-Ting
Acta Crystallogr Sect E Struct Rep Online. 2011 Feb 23;67(Pt 3):o688. doi: 10.1107/S1600536811005915.
In the title compound, C(15)H(9)F(4)N(3)O(2)S, the N,N'-disubstituted thio-urea fragment adopts a cis,trans geometry, stabilized by an intra-molecular N-H⋯O hydrogen bond to the carbonyl O atom of the tetra-fluoro-benzoyl group. The central thio-urea group makes dihedral angles of 47.79 (7) and 35.54 (8)° with the two aromatic rings. In the crystal, mol-ecules are linked via N-H⋯O and N-H⋯S hydrogen bonds into two-dimensional polymeric structures parallel to (100). In turn, π-π stacking inter-actions between tetra-fluoro-benzene and benzene units [centroid-centroid distance = 3.996 (10) Å; dihedral angle = 13.60 (8)°] organize these two-dimensional assemblies into a three-dimensional framework.
在标题化合物C₁₅H₉F₄N₃O₂S中,N,N'-二取代硫脲片段呈顺式、反式几何构型,通过分子内N-H⋯O氢键与四氟苯甲酰基的羰基O原子相连而得以稳定。中心硫脲基团与两个芳香环的二面角分别为47.79 (7)°和35.54 (8)°。在晶体中,分子通过N-H⋯O和N-H⋯S氢键连接成平行于(100)的二维聚合结构。反过来,四氟苯和苯单元之间的π-π堆积相互作用[质心-质心距离 = 3.996 (10) Å;二面角 = 13.60 (8)°]将这些二维聚集体组织成三维框架。