Pavlović Gordana, Racané Livio, Tralić-Kulenović Vesna
Faculty of Textile Technology, Laboratory of Applied Chemistry, University of Zagreb, Prilaz baruna Filipovića 28a, HR-10000 Zagreb, Croatia.
Acta Crystallogr Sect E Struct Rep Online. 2009 May 7;65(Pt 6):o1215. doi: 10.1107/S1600536809016158.
The title compound, C(8)H(12)N(2)O(3)S(2), has been isolated as an inter-mediate in the synthesis of methyl-ene blue dye, the best known phenothia-zine dye, and structurally characterized as a zwitterion. The crystal structure is dominated by inter-molecular N-H⋯O hydrogen bonds between the amine and sulfothio-ate groups, with graph-set motif C(9)R(2) (2)(8), involving anti-parallel chains and a centrosymmetric eight-membered ring. A hydrogen bond with graph-set motif R(2) (2)(14) between the ammonium and sulfothio-ate groups completes the two-dimensional network in the ab plane. Inter-molecular C-H⋯O hydrogen bonds are also present in the crystal.
标题化合物C(8)H(12)N(2)O(3)S(2)是在亚甲蓝染料合成过程中分离得到的中间体,亚甲蓝是最著名的吩噻嗪染料,其结构表征为两性离子。晶体结构以胺基和硫代硫酸酯基团之间的分子间N-H⋯O氢键为主导,具有图式C(9)R(2)(2)(8),涉及反平行链和一个中心对称的八元环。铵基和硫代硫酸酯基团之间具有图式R(2)(2)(14)的氢键在ab平面上形成了二维网络。晶体中还存在分子间C-H⋯O氢键。