title: Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals.
abstract: The crystal structures of two pharmaceutical molecules-carbamazepine and its 10,11-dihydro derivative-with 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.
authors.affiliation: The Pfizer Institute for Pharmaceutical Materials Science, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK.
authors.forename: Aurora J
authors.initials: AJ
authors.lastname: Cruz Cabeza
authors.forename: Graeme M
authors.initials: GM
authors.lastname: Day
authors.forename: W D Samuel
authors.initials: WD
authors.lastname: Motherwell
authors.forename: William
authors.initials: W
authors.lastname: Jones
mesh_terms: D003460:Crystallization; D008958:Models, Molecular; D015394:Molecular Structure; D012997:Solvents / Q000737:chemistry*
chemical_list: D012997:Solvents