Structures of sobrerol enantiomers and racemates. II. (±)-trans-5-Hydroxy-α,α,4-trimethyl-3-cyclohexene-1-methanol (racemic trans-sobrerol)

Abstract

C 10 H 18 O 2 , M r =170.25, monoclinic, P2 1 /c, a=16.955 (1), b=9.313 (1, c=13.380 (1) A, β=111.44 (1) o , V=1966.5 (3) A 3 , Z=8, D m =1.148, D x =1.150 g cm -3 , λMo Kα)=0.7107 A, μ=0.73 cm -1 , F(000)=752, T=296 K, R=0.026 for 1318 unique reflections with I>3σ(I). The asymmetric unit of the crystal contains two molecules joined by O-H...O [2.839 (2) A] hydrogen bonds and C-H...O [3.432 (3) A] weak contacts. The difference in stability of cis- and trans-sobrerol racemic compounds is accounted for in terms of their crystal structures.