The crystal structure of (1R,2S,3R,5R)-3-amino-6,6-dimethyl-2-hydroxybicyclo[3.1.1]heptane 1 was determined and it is presented in reference to the structure
of (1R,2S,3R,5R)-3-(p-tosylamino)-6,6-dimethyl-2-hydroxybicyclo[3.1.1]heptane 2. 1H and 13C chemical shifts parameters
for both structures and for whole unit cells were calculated by using
the GIPAW (gauge including projector augmented waves) method. Theoretically
calculated chemical shift tensor parameters were verified by 13C CP MAS, 2D PASS, and 13C–1H FSLG HETCOR results to obtain a full structural assignment for 13C and 1H resonances in the solid-state. PISEMA
MAS experiment was performed to determine the molecular dynamics of
aminoalcohol 1. The comparison of two structures, obtained
after all-atom positions optimization after the GIPAW calculations,
revealed small conformational differences consistent with the single-crystal
X-ray diffaction results.
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