Ruiwu T, Barnes C L, Cox O, Hernàndez W J, Cardona D, Huang S D
Department of Physics, University of Puerto Rico, San Juan 00931, USA.
Acta Crystallogr C. 1997 Jun 15;53 ( Pt 6):801-3. doi: 10.1107/s0108270197000656.
The title compound, C15H9BrN2O3S, was isolated as an unexpected product from the reaction of the anion of sodium 2-(1,3-benzothiazolyl)ethanonitrile with alpha,2-dibromo-5-nitrotoluene. Its structure features a benzothiazole fragment and a bromo- and nitro-substituted phenyl ring linked by a methyl ketone group. The dihedral angle between the benzothiazole and phenyl rings is 103.7 (2) degrees. The benzothiazole fragment is planar, with a maximum deviation of 0.021 (2) A. The nitro group is slightly rotated out of the phenyl-ring plane, with a O(2)-N(2)-C(14)-C(15) torsion angle of 16.4(7) degrees.
标题化合物C15H9BrN2O3S是2-(1,3-苯并噻唑基)乙腈钠阴离子与α,2-二溴-5-硝基甲苯反应的意外产物。其结构特点是一个苯并噻唑片段和一个通过甲基酮基团连接的溴代和硝基取代的苯环。苯并噻唑环和苯环之间的二面角为103.7(2)°。苯并噻唑片段是平面的,最大偏差为0.021(2)Å。硝基略微偏离苯环平面,O(2)-N(2)-C(14)-C(15)扭转角为16.4(7)°。