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

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Spillman, M. J., Shankland, N. and Shankland, K. (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

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To link to this item 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
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
ID Code:105564
Publisher:Royal Society of Chemistry
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