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

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. ISSN 1466-8033 (In Press)

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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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