Information card for entry 4022955

Structure parameters

• Chemical name: 2alpha,3alpha-(3'-oxocyclohexano)-5beta-cholestane
• Formula: C31 H52 O
• Calculated formula: C31 H52 O
• Title of publication: The Supertristeroids: Large, Chiral, Molecular Bowls Prepared by Trimerization of Pentacyclic Steroidal Ketones
• Authors of publication: Qiuling Song; Douglas M. Ho; Robert A. Pascal Jr.
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4449 - 4453
• a: 12.5645 ± 0.0005 Å
• b: 6.7283 ± 0.0003 Å
• c: 33.721 ± 0.002 Å
• α: 90°
• β: 91.284 ± 0.002°
• γ: 90°
• Cell volume: 2850 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No