Author(s): Hulme AT, Price SL, Tocher DA
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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.
This article was published in J Am Chem Soc
and referenced in Journal of Chromatography & Separation Techniques