DOI: 10.1016/j.molstruc.2009.11.041

The structures of chiral and racemate campho[2,3-c]pyrazole: A combined crystallographic, solid-state NMR and computational study

Crystallographic and solid CPMAS NMR studies were performed on the (4S,7R)-enantiomer as well as on the (4S,7R)- and (4R,7S)-7,8,8-trimethyl-4,5,6,7-tetrahydro-4,7-methano-2H-indazole racemate. Both crystallize with six independent molecules forming two trimers. Assignment of the ¹³C chemical shifts to the six molecules, slighting differing in geometry, was carried out by comparison with GIAO/B3LYP/6-31G(d) calculations.