Information card for entry 4022953

Structure parameters

• Chemical name: 2alpha,3beta-(3'-oxocyclohexano)-5beta-cholestane
• Formula: C31 H52 O
• Calculated formula: C31 H52 O
• SMILES: C1[C@H]2[C@H](C[C@H]3CC[C@@H]4[C@@H]([C@@]13C)CC[C@]1([C@H]4CC[C@@H]1[C@H](C)CCCC(C)C)C)CC(=O)CC2
• 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: 11.5256 ± 0.001 Å
• b: 7.2982 ± 0.0004 Å
• c: 33.073 ± 0.003 Å
• α: 90°
• β: 96.248 ± 0.003°
• γ: 90°
• Cell volume: 2765.5 ± 0.4 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: 0.0805
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections: 1.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No