Normaya Erna, Farina Yang, Halim Siti Nadiah Abd, Tiekink Edward R T
Acta Crystallogr Sect E Struct Rep Online. 2011 Apr 1;67(Pt 4):o943-4. doi: 10.1107/S1600536811010038. Epub 2011 Mar 23.
In the title compound, C(13)H(13)N(5)OS·H(2)O, the thio-urea mol-ecules closely resemble each other and are approximately planar; the dihedral angles formed between the terminal benzene rings are 7.88 (8) and 7.20 (8)°, respectively. The observed planarity correlates with the presence of bifurcated N-H⋯(O,N) hydrogen bonds. In the crystal, the mol-ecules are connected into supra-molecular double chains via a combination of N-H⋯S (linking the two independent mol-ecules), O-H⋯O and O-H⋯N (linking dimeric aggregates into a supra-molecular chain via hy-droxy-water, water-water and water-pyrazine inter-actions) and O-H⋯S hydrogen bonds (connecting two chains). The chains are further connected by C-H⋯N and C-H⋯S inter-actions.
在标题化合物C₁₃H₁₃N₅OS·H₂O中,硫脲分子彼此非常相似且近似平面;末端苯环之间形成的二面角分别为7.88 (8)°和7.20 (8)°。观察到的平面性与分叉的N-H⋯(O,N)氢键的存在相关。在晶体中,分子通过N-H⋯S(连接两个独立分子)、O-H⋯O和O-H⋯N(通过羟基 - 水、水 - 水和水 - 吡嗪相互作用将二聚体聚集体连接成超分子链)以及O-H⋯S氢键(连接两条链)的组合连接成超分子双链。这些链通过C-H⋯N和C-H⋯S相互作用进一步连接。