Determination of the crystal structure of a new polymorph of theophylline
Determination of the crystal structure of a new polymorph of theophylline
A new approach to crystal structure determination, combining crystal structure prediction and transmission electron microscopy, was used to identify a potential new crystal phase of the pharmaceutical compound theophylline. The crystal structure was determined despite the new polymorph occurring as a minor component in a mixture with Form?II of theophylline, at a concentration below the limits of detection of analytical methods routinely used for pharmaceutical characterisation. Detection and characterisation of crystallites of this new form were achieved with transmission electron microscopy, exploiting the combination of high magnification imaging and electron diffraction measurements. A plausible crystal structure was identified by indexing experimental electron-diffraction patterns from a single crystallite of the new polymorph against a reference set of putative crystal structures of theophylline generated by global lattice energy minimisation calculations.
analytical methods, computational chemistry, electron diffraction, electron microscopy, polymorphism, structure elucidation
7883-7888
Eddleston, Mark D.
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Hejczyk, Katarzyna E.
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Bithell, Erica G.
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Day, Graeme M.
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Jones, William
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June 2013
Eddleston, Mark D.
01211ad8-8115-43de-914c-6501d1d4c584
Hejczyk, Katarzyna E.
de9b9785-9e41-4816-a309-982b3347a429
Bithell, Erica G.
b901e038-97a7-4ba4-9081-80274f1ef7f6
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e
Eddleston, Mark D., Hejczyk, Katarzyna E., Bithell, Erica G., Day, Graeme M. and Jones, William
(2013)
Determination of the crystal structure of a new polymorph of theophylline.
Chemistry - A European Journal, 19 (24), .
(doi:10.1002/chem.201204369).
(PMID:23592497)
Abstract
A new approach to crystal structure determination, combining crystal structure prediction and transmission electron microscopy, was used to identify a potential new crystal phase of the pharmaceutical compound theophylline. The crystal structure was determined despite the new polymorph occurring as a minor component in a mixture with Form?II of theophylline, at a concentration below the limits of detection of analytical methods routinely used for pharmaceutical characterisation. Detection and characterisation of crystallites of this new form were achieved with transmission electron microscopy, exploiting the combination of high magnification imaging and electron diffraction measurements. A plausible crystal structure was identified by indexing experimental electron-diffraction patterns from a single crystallite of the new polymorph against a reference set of putative crystal structures of theophylline generated by global lattice energy minimisation calculations.
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e-pub ahead of print date: 16 April 2013
Published date: June 2013
Keywords:
analytical methods, computational chemistry, electron diffraction, electron microscopy, polymorphism, structure elucidation
Organisations:
Chemistry
Identifiers
Local EPrints ID: 351757
URI: http://eprints.soton.ac.uk/id/eprint/351757
ISSN: 0947-6539
PURE UUID: 96b0a418-4db7-4198-929d-60b2c39e3ecd
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Date deposited: 29 Apr 2013 11:39
Last modified: 15 Mar 2024 03:44
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Contributors
Author:
Mark D. Eddleston
Author:
Katarzyna E. Hejczyk
Author:
Erica G. Bithell
Author:
William Jones
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