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-(4-羟基苄基)丙酮硫代半卡巴腙的晶体结构

Crystal structure of -(4-hy-droxy-benz-yl)acetone thio-semicarbazone.

作者信息

Argibay-Otero Saray, Vázquez-López Ezequiel M

机构信息

Departamento de Química Inorgánica, Facultade de Química, Instituto de Investigación Sanitaria Galicia Sur - Universidade de Vigo, Campus Universitario, E-36310 Vigo, Galicia, Spain.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Aug 25;73(Pt 9):1382-1384. doi: 10.1107/S2056989017012129. eCollection 2017 Sep 1.

Abstract

The structure of the title compound, CHNOS, shows the flexibility due to the methyl-ene group at the thio-amide N atom in the side chain, resulting in the mol-ecule being non-planar. The dihedral angle between the plane of the benzene ring and that defined by the atoms of the thio-semicarbazide arm is 79.847 (4)°. In the crystal, the donor-acceptor hydrogen-bond character of the -OH group dominates the inter-molecular associations, acting as a donor in an O-H⋯S hydrogen bond, as well as being a double acceptor in a centrosymmetric cyclic bridging N-H⋯O,O' inter-action [graph set (4)]. The result is a one-dimensional duplex chain structure, extending along [111]. The usual N-H⋯S hydrogen-bonding association common in thio-semicarbazone crystal structures is not observed.

摘要

标题化合物CHNOS的结构显示出一定的灵活性,这是由于侧链中硫代酰胺N原子处的亚甲基所致,导致分子呈非平面结构。苯环平面与硫代氨基脲臂的原子所定义平面之间的二面角为79.847 (4)°。在晶体中,-OH基团的供体-受体氢键特性主导着分子间的缔合,它在O-H⋯S氢键中作为供体,同时在中心对称的环状桥连N-H⋯O,O'相互作用[图集(4)]中作为双受体。结果形成了沿[111]方向延伸的一维双链结构。在硫代氨基脲晶体结构中常见的通常的N-H⋯S氢键缔合未被观察到。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4c71/5588586/cac639a8d86e/e-73-01382-fig1.jpg

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