de Oliveira Adriano Bof, Näther Christian, Jess Inke, de Farias Renan Lira, Ribeiro Iasmin Alves
Departamento de Química, Universidade Federal de Sergipe, Av. Marechal Rondon s/n, 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 Jan 1;71(Pt 1):o35-6. doi: 10.1107/S2056989014026395.
In the title compound, C11H13N3O2S, there is a short intra-molecular N-H⋯N contact. The benzo[d][1,3]dioxole ring system is approximately planar (r.m.s. deviation = 0.025 Å) and makes a dihedral angle of 56.83 (6)° with the mean plane of the methyl-thio-semicarbazone fragment [-N-N-C(=S)-N-C; maximum deviation = 0.1111 (14) Å for the imino N atom]. In the crystal, mol-ecules are linked via pairs of N-H⋯S hydrogen bonds, forming inversion dimers. The dimers are connected by N-H⋯S hydrogen bonds into layers parallel to (100). The H atoms of both methyl groups are disordered over two sets of sites and were refined with occupancy ratios of 0.5:0.5 and 0.75:0.25.
在标题化合物C₁₁H₁₃N₃O₂S中，存在一个短的分子内N-H⋯N接触。苯并[d][1,3]二氧杂环戊烯环系近似平面（均方根偏差 = 0.025 Å），与甲硫基氨基脲片段[-N-N-C(=S)-N-C]的平均平面形成56.83 (6)°的二面角[亚氨基N原子的最大偏差 = 0.1111 (14) Å]。在晶体中，分子通过成对的N-H⋯S氢键相连，形成倒转二聚体。二聚体通过N-H⋯S氢键连接成平行于(100)的层。两个甲基的H原子在两组位置上无序分布，占有率比分别为0.5:0.5和0.75:0.25进行精修。
