Prediction and Observation of Isostructurality Induced by Solvent Incorporation in Multicomponent Crystals
journal contributionposted on 15.11.2006, 00:00 by Aurora J. Cruz Cabeza, Graeme M. Day, W. D. Samuel Motherwell, William Jones
The crystal structures of two pharmaceutical moleculescarbamazepine and its 10,11-dihydro derivativewith acetic acid have been successfully predicted by computational methods. While the crystalline structure of the former was known a priori, no structural information was available for the latter. Possible crystal structures were generated in silico before any experimental work was performed. Although the crystal structures of the pure drug molecules are very different, incorporation of acetic acid in their crystal lattices results in isomorphic products.