ANYL 218 |
| The computational prediction of the thermodynamically feasible crystal structures of a molecule can be a valuable complement to experimental polymorph screening, in either confirming that the known structure is the most stable, or suggesting alternate possible polymorphs. A methodology that has led to the prediction of the structures of polymorphs, prior to their experimental characterisation, for molecules such as aspirin, piracetam, 5-fluorouracil and progesterone, will be presented. In many cases, there are more thermodynamically feasible crystal structures than known polymorphs, showing the challenge of understanding the kinetic factors that lead to polymorphism. |
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Characterization of Polymorphic Compounds and Mixtures
8:30 AM-11:55 AM, Tuesday, 12 September 2006 Moscone Center -- Room 130, Oral
Division of Analytical Chemistry |