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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Crystal structure and pseudosymmetry analysis of the triclinic prodrug cloxazolam ( Z Z ′ = 4)
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Crystal structure and pseudosymmetry analysis of the triclinic prodrug cloxazolam ( Z Z ′ = 4)

机译：晶体结构和假血糖克罗叶唑仑（Z Z'= 4）的晶体结构和伪对称分析

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摘要

The prodrug cloxazolam [systematic name: 13‐chloro‐2‐(2‐chlorophenyl)‐3‐oxa‐6,9‐diazatricyclo[8.4.0.0 2,6 ]tetradeca‐1(10),11,13‐trien‐8‐one], C 17 H 14 Cl 2 N 2 O 2 , crystallizes in the triclinic space group P , with four chemically identical independent molecules in the asymmetric unit. However, in order to facilitate the analysis of the striking pseudosymmetry relating the four independent molecules, the structure has been analysed and reported in the nonconventional centred B space‐group setting. Pseudosymmetry is an eminently local property, valid only in the realm of the unit‐cell boundary and not propagating to the whole crystal structure. It has been analyzed using the MP procedure described in the preceding article [Baggio (2019). Acta Cryst . C 75 , 837–850]. The molecules consist of a rigid core made up of three rings (five‐, six‐ and seven‐membered) and an extra six‐membered ring joined to the latter group by a single C—C bond, together with a clamping intramolecular C—H…O interaction preventing free rotation and providing additional rigidity. The four molecules in the asymmetric unit pair into dimers with almost exact twofold pseudosymmetry, further linked into (001) slabs as the building bricks of the structure. Interpenetration of slabs finally leads to a three‐dimensional structure of unusual compactness for an organic structure, with a Kitaigorodskii packing index of ca 0.71.
机译：前药CLOxazOLAM [系统名称：13-氯-2-（2-氯苯基）-3-氧苯基-6,9-二氮杂环[8.4.0.0 2,6] TETRADECA-1（10），11,13-Trien-8 - ONE]，C 17 H 14 C12 N 2 O 2，在三级空间组p中结晶，在不对称单元中具有四个化学上相同的独立分子。然而，为了便于分析与四个独立分子相关的引人注目的假期对称性，已经分析了该结构并报道了非共同的B节空组设置。伪对称性是一个非常局部的属性，仅在单元 - 细胞边界的领域中有效，而不是在整个晶体结构上传播。已经使用前述文章[Baggio（2019）中描述的MP程序进行了分析。 acta晶体。 C 75,837-850]。该分子由由三个环（五，六个和七元）组成的刚性芯，以及通过单个C-C键连接到后一组的额外六元环，以及夹紧分子内C- H ... O相互作用防止自由旋转并提供额外的刚性。非对称单元对中的四个分子与几乎精确的双重伪对比的二聚体，进一步连接到（001）板中作为结构的建筑物砖。板坯的互通最终导致有机结构的不寻常紧凑性的三维结构，具有Ca 0.71的Kitaigorodskii填充指数。

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