Pushing the limits of molecular crystal structure determination from powder diffraction data in high-throughput chemical environments

Kabova, E. A., Blundell, C. D. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2018) Pushing the limits of molecular crystal structure determination from powder diffraction data in high-throughput chemical environments. Journal of Pharmaceutical Sciences, 107 (8). pp. 2042-2047. ISSN 0022-3549 doi: 10.1016/j.xphs.2018.04.010

Abstract/Summary

Crystal structure determination from powder diffraction data (SDPD) using the DASH software package is evaluated for data recorded using transmission capillary, transmission flat plate and reflection flat plate geometries on a selection of pharmaceutical compounds. We show that transmission capillary geometry remains the best option when crystal structure determination is the primary consideration and, as expected, reflection flat plate geometry is not recommended for SDPD due to preferred orientation effects. However, the quality of crystal structures obtained from transmission plate instruments can be excellent and the convenience factor for sample preparation, throughput and retrieval is higher than that of transmission capillary instruments. Indeed, it is possible to solve crystal structures within an hour of a polycrystalline sample arriving in the laboratory, which has clear implications for making small molecule crystal structures more routinely available to the practising laboratory medicinal chemist. With appropriate modifications to crystal structure determination software, it can be imagined that SDPD could become a rapid turn-around walk-up analytical service in high-throughput chemical environments.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/76609
Item Type	Article
Refereed	Yes
Divisions	Interdisciplinary centres and themes > Chemical Analysis Facility (CAF) > Xray (CAF) Life Sciences > School of Chemistry, Food and Pharmacy > School of Pharmacy > Pharmaceutics Research Group
Publisher	Elsevier
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