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Issue 12, 2015
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Solid state forms of 4-aminoquinaldine – from void structures with and without solvent inclusion to close packing

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Abstract

Polymorphs of 4-aminoquinaldine (4-AQ) have been predicted in silico and experimentally identified and characterised. The two metastable forms, AH (anhydrate) II and AH III, crystallise in the trigonal space group R[3 with combining macron] and are less densely packed than the thermodynamically most stable phase AH I° (P21/c). AH II can crystallise and exist both, as a solvent inclusion compound and as an unsolvated phase. The third polymorph, AH III, is exclusively obtained by desolvation of a carbon tetrachloride solvate. Theoretical calculations correctly estimated the experimental 0 K stability order, confirmed that AH II can exist without solvents, gave access to the AH III structure, and identified that there exists a subtle balance between close packing and number of hydrogen bonding interactions in the solid state of anhydrous 4-AQ. Furthermore, the prevalence of void space and solvent inclusion in R[3 with combining macron] structures is discussed.

Graphical abstract: Solid state forms of 4-aminoquinaldine – from void structures with and without solvent inclusion to close packing

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The article was received on 19 Jan 2015, accepted on 15 Feb 2015 and first published on 17 Feb 2015


Article type: Paper
DOI: 10.1039/C5CE00118H
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CrystEngComm, 2015,17, 2504-2516

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    Solid state forms of 4-aminoquinaldine – from void structures with and without solvent inclusion to close packing

    D. E. Braun, T. Gelbrich, V. Kahlenberg and U. J. Griesser, CrystEngComm, 2015, 17, 2504
    DOI: 10.1039/C5CE00118H

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