Diversity in a simple co-crystal: racemic and kryptoracemic behaviour.

Khandavilli, Udaya Bhaskara Rao; Lusi, Matteo; Bhogala, Balakrishna R.; Maguire, Anita R.; Stein, Matthias; Lawrence, Simon E.

Diversity in a simple co-crystal: racemic and kryptoracemic behaviour.

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Files

UBRK_DiversityPV2016.pdf(1.95 MB)

Published Version

UBRK_Diversity_Data.pdf(2.15 MB)

Supplementary Data

c6cc04148e2.cif(2.52 MB)

Supplementary Data

Date

2016-07

Authors

Khandavilli, Udaya Bhaskara Rao

Lusi, Matteo

Bhogala, Balakrishna R.

Maguire, Anita R.

Stein, Matthias

Lawrence, Simon E.

Publisher

Royal Society of Chemistry

Published Version

10.1039/c6cc04148e

Abstract

The crystal structure containing (+/-)-3-methyl-2-phenylbutyramide with salicylic acid is the first example of a kryptoracemate co-crystal. It exhibits the first temperature mediated reversible single-crystal to single-crystal transition between two kryptoracemate forms, in addition to crystallising in another, racemic, form. Theoretical calculations and structural analysis reveal that there are only small differences in both energy and packing arrangements between the three forms. These results suggest that co-crystals can be an opportunity to investigate kryptoracemate behaviour.

Keywords

Kryptoracemate co-crystal , Single-crystal transition , Racemic form

Citation

Khandavilli U. B. R., Lusi M., Bhogala B. R., Maguire A. R., Stein M. and Lawrence S. E. (2016) 'Diversity in a simple co-crystal: racemic and kryptoracemic behaviour', Chemical Communications, 52(53), pp. 8309-8312. doi:10.1039/c6cc04148e