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(E)-3,4-二羟基苯甲醛4-甲基硫代半卡巴腙

(E)-3,4-Dihydroxy-benzaldehyde 4-methyl-thio-semicarbazone.

作者信息

Farina Yang, Simpson Jim

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Oct 25;64(Pt 11):o2184-5. doi: 10.1107/S1600536808034326.

Abstract

The title compound, C(9)H(11)N(3)O(2)S, adopts an E configuration with respect to the C=N bond. The mol-ecule is approximately planar, with an r.m.s. deviation from the mean plane through all 15 non-H atoms of 0.152 Å; the dihedral angle between the benzene ring plane and the least-squares plane through the thio-semicarbazone unit is 12.48 (7)°. A weak intra-molecular N-H⋯N inter-action contributes to the planarity of the semicarbazone unit. Centrosymmetric pairs of O-H⋯O and N-H⋯S hydrogen bonds form chains along c, generating R(2) (2)(10) and R(2) (2)(8) ring motifs, respectively. In the crystal structure, these chains are further linked by inter-molecular O-H⋯S and C-H⋯O inter-actions, forming stacks down the c axis.

摘要

标题化合物C(9)H(11)N(3)O(2)S关于C=N键呈E构型。分子近似平面状,所有15个非H原子相对于平均平面的均方根偏差为0.152 Å;苯环平面与通过硫代半卡巴腙单元的最小二乘平面之间的二面角为12.48 (7)°。一个弱的分子内N-H⋯N相互作用有助于半卡巴腙单元的平面性。中心对称的O-H⋯O和N-H⋯S氢键对沿c轴形成链,分别产生R(2) (2)(10)和R(2) (2)(8)环 motif。在晶体结构中,这些链通过分子间的O-H⋯S和C-H⋯O相互作用进一步连接,沿c轴形成堆积。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8159/2959612/574732e1165d/e-64-o2184-fig1.jpg

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