Fun Hoong-Kun, Kia Reza, D'Silva E Deepak, Patil P S, Dharmaprakash S M
Acta Crystallogr Sect E Struct Rep Online. 2008 Nov 8;64(Pt 12):o2274-5. doi: 10.1107/S1600536808035617.
The asymmetric unit of the title compound, C(9)H(11)N(3)O(2)S·0.5H(2)O, comprises two crystallograpically independent thio-semicarbazone mol-ecules (A and B) and a water mol-ecule of crystallization. In each of the thio-semicarbazone mol-ecules, intra-molecular O-H⋯O and N-H⋯N hydrogen bonds form five-membered rings, producing S(5) ring motifs. Inter-molecular O-H⋯S and N-H⋯O inter-actions between mol-ecule B and the water mol-ecule form a six-membered ring, producing an R(2) (2)(6) ring motif. Inter-molecular N-H⋯S hydrogen bonds form dimers involving pairs of both A and B mol-ecules, which form R(2) (2)(8) ring motifs. The angles between the aromatic ring and thio-urea unit in the two mol-ecules are 0.80 (6) and 3.28 (5)°, which proves that each mol-ecule is fairly planar. The crystal structure is stabilized by inter-molecular O-H⋯S (×2), O-H⋯O, N-H⋯S (×2) and N-H⋯O (×2) hydrogen bonds and C-H⋯O (×2) contacts to form a three-dimensional network.
标题化合物C(9)H(11)N(3)O(2)S·0.5H(2)O的不对称单元包含两个晶体学独立的硫代半卡巴腙分子(A和B)以及一个结晶水分子。在每个硫代半卡巴腙分子中,分子内的O-H⋯O和N-H⋯N氢键形成五元环,产生S(5)环模式。分子B与水分子之间的分子间O-H⋯S和N-H⋯O相互作用形成六元环,产生R(2)(2)(6)环模式。分子间N-H⋯S氢键形成涉及A和B分子对的二聚体,形成R(2)(2)(8)环模式。两个分子中芳环与硫脲单元之间的夹角分别为0.80 (6)°和3.28 (5)°,这证明每个分子相当平面。晶体结构通过分子间O-H⋯S(×2)、O-H⋯O、N-H⋯S(×2)和N-H⋯O(×2)氢键以及C-H⋯O(×2)接触得以稳定,形成三维网络。