Issue 43, 2020

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.

Graphical abstract: Chirality and stereoisomerism of organic multicomponent crystals in the CSD

Supplementary files

Article information

Article type
Paper
Submitted
16 Marts 2020
Accepted
06 Maijs 2020
First published
06 Maijs 2020
This article is Open Access
Creative Commons BY-NC license

CrystEngComm, 2020,22, 7380-7388

Chirality and stereoisomerism of organic multicomponent crystals in the CSD

E. Grothe, H. Meekes and R. de Gelder, CrystEngComm, 2020, 22, 7380 DOI: 10.1039/D0CE00403K

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements