Mishnev Anatoly, Zvirgzdins Alvis, Actins Andris, Delina Mara
Latvian Institute of Organic Synthesis, Aizkraukles Street 21, Riga, LV-1006, Latvia.
Acta Crystallogr Sect E Struct Rep Online. 2012 Nov 1;68(Pt 11):o3136. doi: 10.1107/S1600536812042432. Epub 2012 Oct 13.
In the title compound, C(21)H(26)ClN(2)O(4)S(.)Cl, also known as tianeptine hydro-chloride, the seven-membered ring adopts a boat conformation. The dihedral angle between the mean planes of the benzene rings is 44.44 (7)°. There is an intra-molecular hydrogen bond formed via S= O⋯H-N. In the crystal, mol-ecules are connected via pairs of N-H.·O, N-H⋯Cl and O-H⋯Cl hydrogen bonds, forming inversion dimers, which are consolidated by C-H⋯O inter-actions. The dimers are linked by C-H⋯O and C-H⋯Cl inter-actions, forming a two-dimensional network lying parallel to (011).
在标题化合物C₂₁H₂₆ClN₂O₄S·Cl（也称为盐酸噻奈普汀）中，七元环呈船式构象。苯环平均平面之间的二面角为44.44 (7)°。存在通过S=O⋯H-N形成的分子内氢键。在晶体中，分子通过N-H⋯O、N-H⋯Cl和O-H⋯Cl氢键对相连，形成反演二聚体，这些二聚体通过C-H⋯O相互作用得以巩固。二聚体通过C-H⋯O和C-H⋯Cl相互作用相连，形成平行于(011)的二维网络。
