The twisted t-butyl group. Crystal and molecular structure of cis,trans-2-5-di-t-butylcyclohexyl toluene-p-sulphonate and valence-force calculations

Abstract

An X-ray study of the title compound shows that the t-butyl groups at C(2) and C(5) are twisted away from the staggered position by –11° and +9°, respectively; this detail of the structure as well as bond distances, bond angles, and torsional angles are well reproduced by valence-force energy minimization calculations of various t-butyl rotamers of the corresponding alcohol.