J. Mol. Struc. 965, 74-81 (2010)

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.