Theoretical and experimental investigations on the morphology of pharmaceutical crystals.
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.
Coombes
David S
DS
Davy Faraday Research Laboratory, Royal Institution of Great Britain, 21 Albemarle Street, London, W1S 4BS, United Kingdom. davidc@ri.ac.uk
Catlow
C Richard A
CR
Gale
Julian D
JD
Hardy
Martin J
MJ
Saunders
Martin R
MR
D003198:Computer Simulation; D003460:Crystallization; D008956:Models, Chemical; D008962:Models, Theoretical; D014970:Xanthines / Q000737:chemistry*
D014970:Xanthines; C086163:8-amino-1,3-bis(cyclopropylmethyl)xanthine