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Theoretical and experimental investigations on the morphology and pharmaceutical crystals

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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Abstract

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.

Type: Article
Title: Theoretical and experimental investigations on the morphology and pharmaceutical crystals
DOI: 10.1002/jps.10148
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
URI: http://discovery.ucl.ac.uk/id/eprint/39386
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