Gomes Claudia R B, Vasconcelos Thatyana R A, Vellasco Walcimar T, Wardell James L, Wardell Solange M S V, Tiekink Edward R T
Acta Crystallogr Sect E Struct Rep Online. 2011 Sep 1;67(Pt 9):o2313-4. doi: 10.1107/S1600536811031850. Epub 2011 Aug 11.
In the title hydrate, C(19)H(25)N(3)O(3)S·H(2)O, the configuration at each chiral centre in the organic mol-ecule is S, with the hy-droxy and carbamate substituents being anti [O-C-C-N torsion angle = -179.3 (3)°]. The thio-pyrimidyl and carbamate residues lie to one side of the pseudo-mirror plane defined by the C(5)S backbone of the mol-ecule; this plane approximately bis-ects the benzene ring at the 1- and 4-C atoms. The dihedral angle formed between the terminal rings is 5.06 (18)°. In the crystal, supra-molecular tubes aligned along the b axis are found: these are sustained by a combination of O-H⋯O, O-H⋯N and N-H⋯O hydrogen bonds.
在标题水合物C(19)H(25)N(3)O(3)S·H(2)O中，有机分子中每个手性中心的构型均为S，羟基和氨基甲酸酯取代基呈反式[O-C-C-N扭转角 = -179.3 (3)°]。硫代嘧啶基和氨基甲酸酯残基位于由分子的C(5)S主链定义的伪镜面的一侧；该平面大致在1-和4-C原子处将苯环平分。末端环之间形成的二面角为5.06 (18)°。在晶体中，发现了沿b轴排列的超分子管：这些超分子管由O-H⋯O、O-H⋯N和N-H⋯O氢键的组合维持。
