The solid-state structure of 3-hydroxy-4-methyl-2(3H)-thiazolethione:: Prediction and measurement

被引：13

作者：

Bond, AD

Feeder, N

Teat, SJ

Jones, W

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

[2] CLRC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

来源：

TETRAHEDRON | 2000年 / 56卷 / 36期

关键词：

3-hydroxy-4-methyl-2(3H)-thiazolethione; single-crystal X-ray diffraction; synchrotron radiation; Rietveld refinement; structure prediction; crystal engineering;

D O I：

10.1016/S0040-4020(00)00462-2

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The solid-state structure of 3-hydroxy-4-methyl-2(3H)-thiazolethione has been determined using the synchrotron radiation source at Station 9.8, Daresbury SRS (UK). The structure has been verified by Rietveld refinement against laboratory powder X-ray diffraction data. Ab initio crystal structure prediction is successful on specification of an initial pseudo-centrosymmetric sub-unit constructed via O-H ... S hydrogen bonds. In general, such sub-units (or supermolecules) may be identified using crystal-engineering principles. (C) 2000 Elsevier Science Ltd. All rights reserved.

引用

页码：6617 / 6624

页数：8

共 47 条

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