Prediction and Observation of Isostructurality Induced by Solvent Incorporation in Multicomponent Crystals
datasetposted on 15.11.2006 by Aurora J. Cruz Cabeza, Graeme M. Day, W. D. Samuel Motherwell, William Jones
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
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.