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Issue 15, 2009
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Powder NMRcrystallography 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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Article information


Submitted
25 Nov 2008
Accepted
21 Jan 2009
First published
25 Feb 2009

Phys. Chem. Chem. Phys., 2009,11, 2610-2621
Article type
Paper

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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