期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 19, 期 24, 页码 7874-7882出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201204368
关键词
analytical methods; computational chemistry; electron diffraction; electron microscopy; structure elucidation
资金
- ERC
- EPSRC
- Royal Society
- Pfizer Institute for Pharmaceutical Materials Science
- EU INTERREG IVA 2 Mers-Seas-Zeeen Cross-border Cooperation Programme
- University of Cambridge Institute of Continuing Education
Electron diffraction offers advantages over X-ray based methods for crystal structure determination because it can be applied to sub-micron sized crystallites, and picogram quantities of material. For molecular organic species, however, crystal structure determination with electron diffraction is hindered by rapid crystal deterioration in the electron beam, limiting the amount of diffraction data that can be collected, and by the effect of dynamical scattering on reflection intensities. Automated electron diffraction tomography provides one possible solution. We demonstrate here, however, an alternative approach in which a set of putative crystal structures of the compound of interest is generated by crystal structure prediction methods and electron diffraction is used to determine which of these putative structures is experimentally observed. This approach enables the advantages of electron diffraction to be exploited, while avoiding the need to obtain large amounts of diffraction data or accurate reflection intensities. We demonstrate the application of the methodology to the pharmaceutical compounds paracetamol, scyllo-inositol and theophylline.
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