Diversity in a simple co-crystal: racemic and kryptoracemic behaviour.
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Supplementary Data
Date
2016-07
Authors
Khandavilli, Udaya Bhaskara Rao
Lusi, Matteo
Bhogala, Balakrishna R.
Maguire, Anita R.
Stein, Matthias
Lawrence, Simon E.
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Journal ISSN
Volume Title
Publisher
Royal Society of Chemistry
Published Version
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.
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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