Issue 25, 2022

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
13 Apr 2022
Accepted
30 May 2022
First published
30 May 2022

CrystEngComm, 2022,24, 4551-4555

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

M. J. Spillman, N. Shankland and K. Shankland, CrystEngComm, 2022, 24, 4551 DOI: 10.1039/D2CE00520D

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