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Issue 15, 2009
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Powder NMR crystallography of thymol

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Abstract

A protocol for the structure determination of powdered solids at natural abundance by NMR is presented and illustrated for the case of the small drug molecule thymol. The procedure uses proton spin-diffusion data from two-dimensional NMR experiments in combination with periodic DFT refinements incorporating 1H and 13C NMR chemical shifts. For thymol, the method yields a crystal structure for the powdered sample, which differs by an atomic root-mean-square-deviation (all atoms except methyl group protons) of only 0.07 Å from the single crystal X-ray diffraction structure with DFT-optimized proton positions.

Graphical abstract: Powder NMR crystallography of thymol

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Publication details

The article was received on 25 Nov 2008, accepted on 21 Jan 2009 and first published on 25 Feb 2009


Article type: Paper
DOI: 10.1039/B821018G
Citation: Phys. Chem. Chem. Phys., 2009,11, 2610-2621
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    Powder NMR crystallography of thymol

    E. Salager, R. S. Stein, C. J. Pickard, B. Elena and L. Emsley, Phys. Chem. Chem. Phys., 2009, 11, 2610
    DOI: 10.1039/B821018G

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