title: A new polymorph of 5-fluorouracil found following computational crystal structure predictions.
abstract: 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.
authors.affiliation: Christopher Ingold Laboratory, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ.
authors.forename: Ashley T
authors.initials: AT
authors.lastname: Hulme
authors.forename: Sarah L
authors.initials: SL
authors.lastname: Price
authors.forename: Derek A
authors.initials: DA
authors.lastname: Tocher
mesh_terms: D000964:Antimetabolites, Antineoplastic / Q000737:chemistry; D003460:Crystallization; D005472:Fluorouracil / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical
chemical_list: D000964:Antimetabolites, Antineoplastic; D005472:Fluorouracil