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Theoretical and experimental investigations on the morphology of pharmaceutical crystals

✍ Scribed by David S. Coombes; C. Richard A. Catlow; Julian D. Gale; Martin J. Hardy; Martin R. Saunders

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
155 KB
Volume
91
Category
Article
ISSN
0022-3549

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✦ Synopsis

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.

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## Abstract Sodium nitrate (mineral nitratine, NaNO~3~, space group __R__ $ \bar 3 $__c__ at room temperature) is a material used in a great variety of fields, such as the molten salt technology. It is also of very interest from a crystallographic point of view, being iso‐structural with calcite (C