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ToolsKelley, SP, Fabian, L and Brock, CP (2011) Failures of fractional crystallization: ordered co-crystals of isomers and near isomers. Acta Crystallographica Section B, 67 (1). pp. 79-93.
Full text not available from this repository.Abstract
A list of 270 structures of ordered co-crystals of isomers, near isomers and molecules that are almost the same has been compiled. Searches for structures containing isomers could be automated by the use of IUPAC International Chemical Identifier (InChI™) strings but searches for co-crystals of very similar molecules were more labor intensive. Compounds in which the heteromolecular A...B interactions are clearly better than the average of the homomolecular A...A and B...B interactions were excluded. The two largest structural classes found include co-crystals of configurational diastereomers and of quasienantiomers (or quasiracemates). These two groups overlap. There are 114 co-crystals of diastereomers and the same number of quasiracemates, with 71 structures being counted in both groups; together the groups account for 157 structures or 58% of the total. The large number of quasiracemates is strong evidence for inversion symmetry being very favorable for crystal packing. Co-crystallization of two diastereomers is especially likely if a 1,1 switch of a methyl group and an H atom, or of an inversion of a [2.2.1] or [2.2.2] cage, in one of the diastereomers would make the two molecules enantiomers.
| Item Type: | Article |
|---|---|
| Faculty \ School: | Faculty of Science > School of Pharmacy (former - to 2024) |
| UEA Research Groups: | Faculty of Science > Research Groups > Drug Delivery and Pharmaceutical Materials (former - to 2017) Faculty of Science > Research Groups > Pharmaceutical Materials and Soft Matter |
| Depositing User: | Rachel Smith |
| Date Deposited: | 15 Mar 2011 16:15 |
| Last Modified: | 24 Sep 2024 09:04 |
| URI: | https://ueaeprints.uea.ac.uk/id/eprint/26252 |
| DOI: | 10.1107/s0108768110048135 |
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