We thank Avant-garde Materials Simulation for providing a courtesy license to the GRACE software package and the School of Life Sciences at the University of Bradford for funding this project. Molecule VI is 6-amino-2-phenylsulfonylimino-1,2-dihydropyridine.
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Communication
Molecule VI, a Benchmark Crystal-Structure-Prediction Sulfonimide: Are Its Polymorphs Predictable?†
Article first published online: 24 FEB 2011
DOI: 10.1002/anie.201007488
Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Chan, H. C. S., Kendrick, J. and Leusen, F. J. J. (2011), Molecule VI, a Benchmark Crystal-Structure-Prediction Sulfonimide: Are Its Polymorphs Predictable?. Angew. Chem. Int. Ed., 50: 2979–2981. doi: 10.1002/anie.201007488
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Publication History
- Issue published online: 15 MAR 2011
- Article first published online: 24 FEB 2011
- Manuscript Received: 29 NOV 2010
Funded by
- School of Life Sciences at the University of Bradford
Keywords:
- crystal engineering;
- crystal-structure prediction;
- density functional calculations;
- molecular mechanics;
- polymorphism
The tale of Molecule VI: Past failures to predict the polymorphs of a sulfonimide using molecular mechanics have led to speculation that crystal-structure prediction may be of limited use owing to the kinetic nature of crystallization. An approach based on quantum mechanics now successfully predicts the three known polymorphs of this compound (molecule VI, see structure). Accurate lattice energy calculations are thus sufficient to predict the polymorphs of small organic molecules.