Crystal and molecular structure of 1,2,3,9,10,10ahexahy dro-2α-methyl-11-oxo-2β-10aβ- ethanophenanthrene (Oxoethanophenanthrene)

Abstract

Crystal structure / OxoethanophenanthreneAbstract. The crystal structure of oxoethanophenanthrene (C 17 H, 8 0) has been determined from three-dimensional X-ray diffraction data collected by Nonius CAD 4 diffractometer with MoATa-radiation. The compound crystallizes in the monoclinic space group Pljc with unit-cell parameters a = 10.109(4), b = 11.723(5), c = 11.159(10) Α, β = 94.24°(5), cellvolume = 1318.91 Aj, </ c = 1.20 gm/ml, d 0 = 1.18 gm/ml, μ (MoKa) = 0.78/cm, Fooo = 512, Ζ = 4. The gross structure was determined from 1256 observed reflections by direct methods which on refinement yield R = 0.048. The hydrogen atoms were located from difference syntheses. The structural relationships between the rings are discussed. There are no hydrogen bonds in the crystal.