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Control and Prediction of the Organic Solid State

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  • Studies of 5-fluorouracil, a common pharmaceutical (anti-cancer properties) with only one known polymorph (Form I)
  • Simulation studies (MD using DL_POLY3) in conjunction with experimental work and crystal structure prediction in the search for new stable polymorphs.
  • Crystallization and lattice statics studies found one new polymorph - (Form II) in which each molecule forms two dimer hydrogen bond pairs in a ribbon motif . predicted to be thermodynamically more stable.
  • MD studies of dissolution of form I in water on HPCx (cluster of 16 fluorouracil molecules with 1938 water molecules) provides mechanism for crystal Form I to grow.
 

Crystal structure of 5-fluorouracil as crystallized from water.
(Form I)

 

A new thermodynamically stable polymorph of 5-fluorouracil found following computational crystal structure predictions
A T Hulme, S L Price and D A Tocher
J. Am. Chem. Soc. 127(4), 1116-1117 (2005)

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