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 1H 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.
ASJC Scopus subject areas
- General Chemistry
- Colloid and Surface Chemistry