De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography

The crystal structure of form 4 of the drug 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid is determined using a protocol for NMR powder crystallography at natural isotopic abundance combining solid-state H-1 NMR spectroscopy, crystal structure prediction, and density functional theory chemical shift calculations. This is the first example of NMR crystal structure determination for a molecular compound of previously unknown structure, and at 422 g/mol this is the largest compound to which this method has been applied so far.


Published in:
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 46, 17501-17507
Year:
2013
Publisher:
AMER CHEMICAL SOC
ISSN:
0002-7863
Laboratories:




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


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