Y. Kitano, Tetsuya Kato, H. Kondo
Nov 1, 1982
Citations
0
Influential Citations
2
Citations
Journal
Bulletin of the Chemical Society of Japan
Abstract
The relative configuration of natural 3,6-epoxy-5-hydroxy-5,6-dihydro-β-ionol, C13H22O3, a principal tobacco constituent, has been established by an X-ray crystal structure analysis of its p-nitrobenzoate, C20H25NO6, as (±)-(1R,2R,5S)-2,5-epoxy-2-[(1E,3S)-3-hydroxy-1-butenyl]-1,3,3-trimethyl-1-cyclohexanol. The derivative crystallizes in space group P\bar1 with a=11.618(1), b=12.373(2), c=7.934(1) A, α=108.43(1), β=108.89(1), γ=95.95(1)° and Z=2. The crystal structure was solved by the direct phasing method and refined by the blockdiagonal least-squares method to the final R index of 0.073 for 2550 reflections. The hydrogen bondings linking the two molecules placed in pairs around a crystallographic center of symmetry are disordered over two sites in the crystal.