Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals
Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals
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.
14466-14467
Cruz Cabeza, Aurora J.
132b18f8-54d3-4eaa-b783-9c629b6fcff7
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Motherwell, W.D. Samuel
1eaf126c-8f3a-45b7-8a98-4a0493ee838e
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e
Cruz Cabeza, Aurora J.
132b18f8-54d3-4eaa-b783-9c629b6fcff7
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Motherwell, W.D. Samuel
1eaf126c-8f3a-45b7-8a98-4a0493ee838e
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e
Cruz Cabeza, Aurora J., Day, Graeme M., Motherwell, W.D. Samuel and Jones, William
(2006)
Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals.
Journal of the American Chemical Society, 128 (45), .
(doi:10.1021/ja065845a).
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.
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e-pub ahead of print date: 25 October 2006
Organisations:
Organic Chemistry: Synthesis, Catalysis and Flow, Chemistry, Computational Systems Chemistry
Identifiers
Local EPrints ID: 343449
URI: http://eprints.soton.ac.uk/id/eprint/343449
ISSN: 0002-7863
PURE UUID: 77cdbdde-0756-408f-8949-e934aa5e3cd2
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Date deposited: 05 Feb 2013 13:27
Last modified: 15 Mar 2024 03:44
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Author:
Aurora J. Cruz Cabeza
Author:
W.D. Samuel Motherwell
Author:
William Jones
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