Powder NMR crystallography of thymol

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 spirt-diffusion data front two-dimensional NMR experiments ill Combination with periodic DFT refinements incorporating (1)H and (13)C NMR chemical shifts. For thymol, the method yields a crtstal structure for the powdered sample, which differs by an atomic root-mean-square-deviation (all atoms except methyl group protons) of only 0.07 angstrom from the single crystal X-ray diffraction structure with DFT-optimized proton positions.


Published in:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 15, 2610-2621
Year:
2009
Publisher:
ROYAL SOC CHEMISTRY
ISSN:
1463-9076
Laboratories:




 Record created 2015-01-08, last modified 2018-09-13


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