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

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.

Automated summary

This paper describes an effective and efficient method for dealing with ring systems whose conformations are not known in advance during crystal structure determination from powder diffraction data. The method can also be applied to compounds containing multiple centers of unknown chirality.