de Oliveira Adriano Bof, Lira de Farias Renan, 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 E Crystallogr Commun. 2015 Feb 28;71(Pt 3):o208-9. doi: 10.1107/S2056989015003837. eCollection 2015 Mar 1.
In the title compound, C12H15N3O2S, the 1,3-benzdioxole fragment is nearly planar [the maximum deviation being 0.0515 (14) Å], the N-N-C(=S)-N fragment is also nearly planar [the maximum deviation being 0.0480 (10) Å], and the dihedral angle between their mean planes is 23.49 (10)°. In the crystal, mol-ecules are linked by pairs of N-H⋯S hydrogen bonds, forming inversion dimers. The dimers are stacked along the a axis with neighbouring columns having the same direction; however, the mol-ecules show different orientations leading to a centrosymmetric arrangement. In the crystal, the methyl-ene group of the ethyl substituent and the terminal methyl H atoms are disordered over two sets of sites and were refined using a split model with an occupancy ratio of 0.5:0.5.
在标题化合物C₁₂H₁₅N₃O₂S中，1,3 - 苯并二氧杂环戊烯片段近乎平面 [最大偏差为0.0515 (14) Å]，N - N - C(=S)-N片段也近乎平面 [最大偏差为0.0480 (10) Å]，它们平均平面之间的二面角为23.49 (10)°。在晶体中，分子通过N - H⋯S氢键对相连，形成反演二聚体。二聚体沿a轴堆叠，相邻列具有相同方向；然而，分子呈现不同取向，导致中心对称排列。在晶体中，乙基取代基的亚甲基和末端甲基H原子在两组位置上无序，采用占有率为0.5:0.5的分裂模型进行精修。
