Chirality and stereoisomerism of organic multicomponent crystals in the CSD

Abstract

With the current interest in multicomponent crystals containing chiral residues, a wide variety of studies could benefit from a comprehensive inventory of chirality in multicomponent crystals. We combined computational approaches for identifying chiral carbon atoms and methods for identifying residue types in order to make such an inventory for all organic multicomponent entries in the Cambridge Structural Database (CSD). [Groom et al., Acta Cryst. B, 2016, 72, 171–179] This inventory provides a new and extended view on multicomponent classification by including chirality. We classified 66 355 multicomponent CSD-entries into one of seven multicomponent classes and one of seven stereoisomerism classes, based on the residue type and the presence of chirality in each entry. We present refcode lists of the 49 resulting subclasses, and examples of applications of the combined classification.