Sovago, I., Gutmann, M. J., Senn, H. M. , Thomas, L. H., Wilson, C. C. and Farrugia, L. J. (2016) Electron density, disorder and polymorphism: high-resolution diffraction studies of the highly polymorphic neuralgic drug carbamazepine. Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials, 72(1), pp. 39-50. (doi: 10.1107/S2052520615019538) (PMID:26830795)
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Abstract
Analysis of neutron and high-resolution X-ray diffraction data on form (III) of carbamazepine at 100 K using the atoms in molecules (AIM) topological approach afforded excellent agreement between the experimental results and theoretical densities from the optimized gas-phase structure and from multipole modelling of static theoretical structure factors. The charge density analysis provides experimental confirmation of the partially localized [pi]-bonding suggested by the conventional structural formula, but the evidence for any significant C-N [pi] bonding is not strong. Hirshfeld atom refinement (HAR) gives H atom positional and anisotropic displacement parameters that agree very well with the neutron parameters. X-ray and neutron diffraction data on the dihydrate of carbemazepine strongly indicate a disordered orthorhombic crystal structure in the space group Cmca, rather than a monoclinic crystal structure in space group P21/c. This disorder in the dihydrate structure has implications for both experimental and theoretical studies of polymorphism.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Thomas, Dr Lynne and Senn, Dr Hans and Farrugia, Dr Louis |
| Authors: | Sovago, I., Gutmann, M. J., Senn, H. M., Thomas, L. H., Wilson, C. C., and Farrugia, L. J. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials |
| Publisher: | Wiley for International Union of Crystallography |
| ISSN: | 2052-5192 |
| ISSN (Online): | 2052-5206 |
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