Crystal and molecular structure of 4α-t-Butylcyclohexane-1β,2β-diol

Abstract

The crystal and molecular structure of 4α-t-butylcyclohexane-1β,2,β-diol, C₁₀H₂₀O₂, has been determined by X-ray diffraction methods. The compound crystallizes in the triclinic space group Pi with 4 molecules in a unit cell of dimensions a = 12.268, b = 15.921, c = 6.322Å, α = 82.53, β = 114.45, γ = 111.13°. The intensity data were measured by counter methods using Cu Kα radiation; the structure was solved by means of the tangent formula, and was refined using full matrix least-squares techniques to a final R-factor of 0.063 for 1199 reflections. The crystal structure consists of two sets of crystallographically non-equivalent molecules hydrogen-bonded to form discrete chains parallel to the c axis. The cyclohexane rings are in the chair conformation.