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Issue 53, 2004

A method for the prediction of the crystal structure of ionic organic compounds—the crystal structures of o-toluidinium chloride and bromide and polymorphism of bicifadine hydrochloride

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Abstract

The crystal structures of o-toluidinium chloride (1), o-toluidinium bromide (2) and two polymorphs of bicifadine hydrochloride (3) have been determined. The polymorphs of 3 differ in their molecular conformation and in their mode of packing. Crystallisation studies and quantum mechanical calculations show that the more readily crystallisable polymorph grows from the thermodynamically most stable conformer. On heating, conversion to the second polymorph takes place just below the melting point. The crystal structures of 1, 2 and the first polymorph of 3 have been successfully predicted using a procedure that is suitable for simple ionic organics.

Graphical abstract: A method for the prediction of the crystal structure of ionic organic compounds—the crystal structures of o-toluidinium chloride and bromide and polymorphism of bicifadine hydrochloride

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Publication details

The article was received on 25 May 2004, accepted on 25 Aug 2004 and first published on 08 Sep 2004


Article type: Paper
DOI: 10.1039/B407861F
Citation: CrystEngComm, 2004,6, 303-309
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    A method for the prediction of the crystal structure of ionic organic compounds—the crystal structures of o-toluidinium chloride and bromide and polymorphism of bicifadine hydrochloride

    P. McArdle, K. Gilligan, D. Cunningham, R. Dark and M. Mahon, CrystEngComm, 2004, 6, 303
    DOI: 10.1039/B407861F

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