A new polymorph of 5-fluorouracil found following computational crystal structure predictions.
A new polymorph of 5-fluorouracil has been obtained following a manual polymorph screen inspired by a computational crystal structure prediction search. It corresponds to the structure that was predicted to be the global minimum in lattice energy. The difficulty of crystallizing this simple structure with a rational hydrogen-bonding motif can be rationalized from the differential solvation of the functional groups.
Hulme
Ashley T
AT
Christopher Ingold Laboratory, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ.
Price
Sarah L
SL
Tocher
Derek A
DA
D000964:Antimetabolites, Antineoplastic / Q000737:chemistry; D003460:Crystallization; D005472:Fluorouracil / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical
D000964:Antimetabolites, Antineoplastic; D005472:Fluorouracil