de Oliveira Adriano Bof, Feitosa Bárbara Regina Santos, Näther Christian, Jess Inke
Departamento de Química, Universidade Federal de Sergipe, Av. Marechal Rondon s/n, Campus, 49100-000 São Cristóvão, SE, Brazil.
Institut für Anorganische Chemie, Christian-Albrechts-Universität zu Kiel, Max-Eyth Strasse 2, D-24118 Kiel, Germany.
Acta Crystallogr Sect E Struct Rep Online. 2014 Feb 15;70(Pt 3):o301-2. doi: 10.1107/S1600536814003079. eCollection 2014 Mar 1.
There are two independent mol-ecules in the asymmetric unit of the title compound, C12H15N3S, both of which display disorder of several C atoms in the N-bound ring (occupancy ratios of 0.75:0.25 in the first independent mol-ecule and 0.50:0.50 in the second) with the methyl H atoms also being disordered in the first mol-ecule (occupancy ratio of 0.70:0.30). The planes of the benzene ring and the N-N-C-N fragment make dihedral angles of 12.92 (14)° in the first independent mol-ecule and 7.60 (13)° in the second. In the crystal, mol-ecules are linked by weak N-H⋯S hydrogen bonds into chains along the a-axis direction. The crystal packing ressembles a herringbone arrangement.
标题化合物C₁₂H₁₅N₃S的不对称单元中有两个独立分子，两者在与氮相连的环中均有几个碳原子呈现无序状态（第一个独立分子中的占有率为0.75:0.25，第二个为0.50:0.50），且第一个分子中的甲基氢原子也无序（占有率为0.70:0.30）。在第一个独立分子中，苯环平面与N-N-C-N片段平面的二面角为12.92 (14)°，在第二个分子中为7.60 (13)°。在晶体中，分子通过弱N-H⋯S氢键沿a轴方向连接成链。晶体堆积类似于人字形排列。
