Three cocrystals and a cocrystal salt of pyrimidin-2-amine and glutaric acid

Odiase, Isaac, Nicholson, Kate, Ahmad, Ruksanna, Cooper, Jerry, Yufit, Dmitry S. and Cooper, Sharon J. (2015) Three cocrystals and a cocrystal salt of pyrimidin-2-amine and glutaric acid. Acta Crystallographica Section C: Structural Chemistry, 71 (4). pp. 276-283. ISSN 2053-2296

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Four new cocrystals of pyrimidin-2-amine and propane-1,3-dicarboxylic (glutaric) acid were crystallized from three different solvents (acetonitrile, methanol and a 50:50 wt% mixture of methanol and chloroform) and their crystal structures determined. Two of the cocrystals, namely pyrimidin-2-amine-glutaric acid (1/1), C4H5N3·C6H8O4, (I) and (II), are polymorphs. The glutaric acid molecule in (I) has a linear conformation, whereas it is twisted in (II). The pyrimidin-2-amine-glutaric acid (2/1) cocrystal, 2C4H5N3·C6H8O4, (III), contains glutaric acid in its linear form. Cocrystal-salt bis(2-aminopyrimidinium) glutarate-glutaric acid (1/2), 2C4H6N3 +·C6H6O4 2-·2C6H8O4, (IV), was crystallized from the same solvent as cocrystal (II), supporting the idea of a cocrystal-salt continuum when both the neutral and ionic forms are present in appreciable concentrations in solution. The diversity of the packing motifs in (I)-(IV) is mainly caused by the conformational flexibility of glutaric acid, while the hydrogen-bond patterns show certain similarities in all four structures.

Item Type: Article
Uncontrolled Keywords: polymorphs; cocrystals; crystal structure; hydrogen bonds; glutaric acid; pyrimidin-2-amine; cocrystal–salt continuum; crystal engineering
Subjects: F100 Chemistry
Department: Faculties > Health and Life Sciences > Applied Sciences
Depositing User: Paul Burns
Date Deposited: 25 Jul 2018 13:38
Last Modified: 11 Oct 2019 19:45

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