Coombes, DS; Catlow, CRA; Gale, JD; Hardy, MJ; Saunders, MR; (2002) Theoretical and experimental investigations on the morphology and pharmaceutical crystals. J PHARM SCI-US , 91 (7) 1652 - 1658. 10.1002/jps.10148.
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We investigated the morphologies of three polymorphs of 1,3-di(cyclopropylmethyl)-8-aminoxanthine, a compound of pharmaceutical importance. We compared the experimental morphologies with those predicted by theoretical methods. We also predicted the elastic constants of the three polymorphs. These results are used to help assess the stabilities of the three polymorphs and compare the abilities of theoretical methods to reproduce experimental morphologies. (C) 2002 Wiley-Liss, Inc. and the American Pharmaceutical Association.
|Title:||Theoretical and experimental investigations on the morphology and pharmaceutical crystals|
|Keywords:||morphology, attachment energy, BFDH, surface energy, polymorphism, MOLECULAR-CRYSTALS, ATTACHMENT ENERGY, POLAR MORPHOLOGY, DERIVATIVES, PREDICTION, BRAVAIS, UREA|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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