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Crystal structure prediction for eniluracil

✍ Scribed by Mark Sacchetti; Peter G. Varlashkin; Stacey T. Long; Robert W. Lancaster

Publisher: John Wiley and Sons
Year: 2001
Tongue: English
Weight: 244 KB
Volume: 90
Category: Article
ISSN: 0022-3549
DOI: 10.1002/jps.1058

No coin nor oath required. For personal study only.

✦ Synopsis

State-of-the-art molecular modeling tools were used to predict the crystal structure of eniluracil, a compound for which it has not been possible to grow a single crystal. Two methods were used, one that incorporates molecular structure and powder X-ray diffraction data and another that employs molecular structure and lattice energy calculations into the search algorithm. Two structures were identi®ed, one with P2 1 /c and the other with P2 1 symmetry, both of which are consistent with the infrared and Raman spectra. A detailed analysis of the simulated and experimental powder X-ray diffraction patterns indicates that the P2 1 /c structure is the best representation of the crystal structure.

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