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Determination of the crystal structure of a new polymorph of theophylline

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
0947-6539
7883-7888
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.
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), 7883-7888. (doi:10.1002/chem.201204369). (PMID:23592497)

Record type: Article

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
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

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Date deposited: 29 Apr 2013 11:39
Last modified: 17 Dec 2019 01:38

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Contributors

Author: Mark D. Eddleston
Author: Katarzyna E. Hejczyk
Author: Erica G. Bithell
Author: Graeme M. Day ORCID iD
Author: William Jones

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