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This work was supported by the National Institutes of Health Grant Number GM072737. We thank Vilmalí López-Mejías for her help.
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Communication
Unmasking a Third Polymorph of a Benchmark Crystal-Structure-Prediction Compound†
Article first published online: 22 SEP 2009
DOI: 10.1002/anie.200903285
Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Roy, S. and Matzger, Adam J. (2009), Unmasking a Third Polymorph of a Benchmark Crystal-Structure-Prediction Compound. Angew. Chem. Int. Ed., 48: 8505–8508. doi: 10.1002/anie.200903285
- †
Publication History
- Issue published online: 20 OCT 2009
- Article first published online: 22 SEP 2009
- Manuscript Received: 17 JUN 2009
Funded by
- National Institutes of Health. Grant Number: GM072737
Keywords:
- crystal growth;
- crystal-structure prediction;
- Raman spectroscopy;
- solid-state structures;
- X-ray diffraction
Polymorph hunting: The crystal structure of a third polymorph (form III; see picture: N blue, S yellow, O red) of 6-amino-2-phenylsulfonylimino-1,2-dihydropyridine, a crystal-structure-prediction blind-test 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.