An efficient treatment of ring conformations during molecular crystal structure determination from powder diffraction data

Spillman, M. J., Shankland, N. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2022) An efficient treatment of ring conformations during molecular crystal structure determination from powder diffraction data. CrystEngComm, 24 (25). pp. 4551-4555. ISSN 1466-8033 doi: 10.1039/D2CE00520D

Abstract/Summary

An effective and efficient method for dealing with ring systems whose conformations are not known in advance, during global optimisation-based crystal structure determination from powder diffraction data, is described. The method can also be used to deal with compounds containing multiple centres of unknown chirality.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/105564
Identification Number/DOI	10.1039/D2CE00520D
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	Royal Society of Chemistry
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