Unmasking a Third Polymorph of a Benchmark Crystal-Structure-Prediction Compound

被引：33

作者：

Roy, Saikat

Matzger, Adam J. ^{[1
]}

机构：

[1] Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2009年 / 48卷 / 45期

基金：

美国国家卫生研究院;

关键词：

crystal growth; crystal-structure prediction; Raman spectroscopy; solid-state structures; X-ray diffraction; SMALL ORGANIC-MOLECULES; DISCOVERY; FORM;

D O I：

10.1002/anie.200903285

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Polymorph hunting: The crystal structure of a third polymorph (form III; see picture: N blue, S yellow, O red) of 6-amino2-phenylsulfonylimino-1, 2-dihydropyridine, a crystal-structure-prediction blindtest molecule, was obtained using polymer-induced heteronucleation. Experimental stability determination finds that the in silico predicted thermodynamically stable form (form II) is actually least stable among the three polymorphs. © 2009 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：8505 / 8508

页数：4

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