Hieu Truong Hong, Anh Le Tuan, Soldatenkov Anatoly T, Kurilkin Vladimir V, Khrustalev Victor N
Department of Chemistry, Vietnam National University, 144 Xuan Thuy, Cau Giay, Hanoi, Vietnam.
Acta Crystallogr Sect E Struct Rep Online. 2012 Oct 1;68(Pt 10):o2848-9. doi: 10.1107/S1600536812037051. Epub 2012 Sep 5.
The title compound crystallizes as a chloro-form solvate, C(20)H(23)N(3)O(3)S·CHCl(3), with two crystallographically independent units. The independent units have distinctly different inter-action patterns between the aza-crown macrocycle and the chloro-form solvent mol-ecule. In one of them, the chloro-form mol-ecule forms C-H⋯N and Cl⋯H-C hydrogen bonds with the aza-crown macrocycle (as a proton donor and an acceptor, respectively), whereas in the other, one of the chloro-form mol-ecules is bound to the aza-crown macrocycle by an attractive Cl⋯O [3.080 (3) Å] inter-action. The aza-crown macrocycles of different units are structurally similar; the aza-14-crown-3-ether ring adopts a bowl conformation with dihedral angles between the planes of the fused benzene rings of 60.7 (1) and 68.0 (1)°. The triazinane-thione ring in both cases has a sofa conformation. The crystal packing is characterized by N-H⋯S, N-H⋯O, C-H⋯Cl and C-H⋯S hydrogen bonds.
标题化合物以氯仿溶剂合物C(20)H(23)N(3)O(3)S·CHCl(3)的形式结晶，含有两个晶体学独立单元。这两个独立单元中氮杂冠醚大环与氯仿溶剂分子之间具有明显不同的相互作用模式。在其中一个单元中，氯仿分子与氮杂冠醚大环形成C-H⋯N和Cl⋯H-C氢键（分别作为质子供体和受体），而在另一个单元中，一个氯仿分子通过有吸引力的Cl⋯O [3.080 (3) Å]相互作用与氮杂冠醚大环结合。不同单元的氮杂冠醚大环在结构上相似；氮杂-14-冠-3-醚环呈碗状构象，稠合苯环平面之间的二面角为60.7 (1)°和68.0 (1)°。两种情况下的三嗪烷硫酮环均呈沙发状构象。晶体堆积的特征是存在N-H⋯S、N-H⋯O、C-H⋯Cl和C-H⋯S氢键。
