The University of Southampton
University of Southampton Institutional Repository

Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals

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.
0002-7863
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), 14466-14467. (doi:10.1021/ja065845a).

Record type: Article

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.

Full text not available from this repository.

More information

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: https://eprints.soton.ac.uk/id/eprint/343449
ISSN: 0002-7863
PURE UUID: 77cdbdde-0756-408f-8949-e934aa5e3cd2
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 05 Feb 2013 13:27
Last modified: 06 Jun 2018 12:28

Export record

Altmetrics

Contributors

Author: Aurora J. Cruz Cabeza
Author: Graeme M. Day ORCID iD
Author: W.D. Samuel Motherwell
Author: William Jones

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of https://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×