Crystal structure prediction for eniluracil.
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 identified, 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.
Sacchetti
M
M
Glaxo Wellcome Inc., Pharmaceutical Development, 5 Moore Drive, Research Triangle Park, NC 27709, USA. sacchetti.mark@gene.com
Varlashkin
P G
PG
Long
S T
ST
Lancaster
R W
RW
D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D014498:Uracil / Q000031:analogs & derivatives* / Q000737:chemistry*
C073482:eniluracil; D014498:Uracil