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环己酮肟中通过缺对体形成孪晶:一种修正结构。

Twinning by merohedry in cyclohexanone oxime: a revised structure.

作者信息

Lutz Martin, Spek Anthony L, Dabirian Reza, van Walree Cornelis A, Jenneskens Leonardus W

机构信息

Bijvoet Centre for Biomolecular Research, Department of Crystal and Structural Chemistry, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands.

出版信息

Acta Crystallogr C. 2004 Feb;60(Pt 2):o127-9. doi: 10.1107/S0108270103029196. Epub 2004 Jan 17.

Abstract

The crystal structure of cyclohexanone oxime, C(6)H(11)NO, was reported as severely disordered in the trigonal non-centrosymmetric space group P3 [Olivato, Ribeiro, Zukerman-Schpector & Bombieri (2001). Acta Cryst. B57, 705-713]. Re-investigation of the crystal structure as twinned by merohedry in the trigonal centrosymmetric space group P-3, with a twofold rotation about [001] as twin law, resulted in a well ordered structure and low R values. The asymmetric unit contains three independent molecules, existing as a hydrogen-bonded trimer, having an R(3)(3)(9) graph set.

摘要

环己酮肟(C₆H₁₁NO)的晶体结构据报道在三方非中心对称空间群P3中严重无序[奥利瓦托、里贝罗、祖克曼 - 施佩克特和邦比耶里(2001年)。《晶体学报》B57,705 - 713页]。对该晶体结构进行重新研究,发现其在三方中心对称空间群P - 3中以体心孪晶形式存在,孪晶法则为绕[001]轴的二次旋转,得到了一个有序的结构和较低的R值。不对称单元包含三个独立分子,以氢键连接的三聚体形式存在,具有R₃³(9)图集合。

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