Crystal structure

Stereochemistry

Physical chemistry

Residue (chemistry)

Dipole

Organic chemistry

Solid-state

Chemical shift

Computational chemistry

Crystallography

Chemistry

Journal of Heterocyclic Chemistry

The crystal structures of 1‐(1‐adamantyl)‐3,5‐dimethylpyrazole 1 and 1‐(1‐adamantyl)‐3,4,5‐trimethylpyrazole 2 were studied by X‐ray analysis. The space groups and cell parameters are: 1 , Cc, 13.4452(4), 14.9407(4), 7.1119(2) Å, 90, 111.944(2), 90°, with Z = 4. 2, P2 1 /c, 6.7466(1), 21.2565(7), 10.1462(2) Å, 90, 106.368(2), 90°, with Z = 4. The final disagreement factors were 0.069 and 0.061, for 721 [2σ(I)] and 1950 [2σ(I)] observed reflexions, respectively. Compound 1 presents the adamantyl residue disordered between the two usual conformations. The experimental dipole moments and the carbon‐13 chemical shifts (both in hexadeuteriodi‐methylsulfoxide and in the solid state) were measured and discussed in connection with the structure of these compounds.

Adamantylazoles. <b>5</b>. The molecular structure of 1‐(1‐adamantyl)pyrazoles

Adamantylazoles. 5. The molecular structure of 1‐(1‐adamantyl)pyrazoles