Betz Richard, Gerber Thomas, Hosten Eric, Dayananda Alaloor S, Yathirajan Hemmige S, Ramesha A R
Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):o516-7. doi: 10.1107/S1600536812002607. Epub 2012 Jan 25.
In the title molecular salt, C(15)H(14)ClN(2)OS(+)·C(6)H(2)N(3)O(7) (-), protonation occurred on the double-bonded N atom. One of the nitro groups shows slight disorder over two orientations, with an occupancy ratio of 0.91:0.09. In the crystal, classical N-H⋯O hydrogen bonds, as well as C-H⋯O contacts connect the components into a three-dimensional network. The seven-membered ring adopts a boat-like conformation. The least-squares plane defined by its non-H atoms encloses an angle of 38.99 (6)° with the benzene ring bonded to it.
在标题分子盐C(15)H(14)ClN(2)OS(+)·C(6)H(2)N(3)O(7) (-)中,质子化发生在双键N原子上。其中一个硝基在两个取向间表现出轻微无序,占有率为0.91:0.09。在晶体中,经典的N-H⋯O氢键以及C-H⋯O接触将各组分连接成三维网络。七元环呈船式构象。由其非H原子定义的最小二乘平面与其相连的苯环成38.99 (6)°角。