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(E)-2-[1-(1,3-苯并二氧杂环戊烯-5-基)亚乙基]-N-乙基肼-1-碳硫酰胺的晶体结构

Crystal structure of (E)-2-[1-(1,3-benzodioxol-5-yl)ethyl-idene]-N-ethyl-hydra-zine-1-carbo-thio-amide.

作者信息

de Oliveira Adriano Bof, Lira de Farias Renan, Näther Christian, Jess Inke

机构信息

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.

出版信息

Acta Crystallogr E Crystallogr Commun. 2015 Feb 28;71(Pt 3):o208-9. doi: 10.1107/S2056989015003837. eCollection 2015 Mar 1.

Abstract

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.

摘要

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。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4d0f/4350709/02f438782719/e-71-0o208-fig1.jpg

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