Information card for entry 4124409

Structure parameters

• Formula: C28 H41 O3.5
• Calculated formula: C28 H41 O3.5
• Title of publication: Catalyst-Directed Diastereoselective Isomerization of Allylic Alcohols for the Stereoselective Construction of C(20) in Steroid Side Chains: Scope and Topological Diversification.
• Authors of publication: Li, Houhua; Mazet, Clément
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150811163019004
• a: 31.0988 ± 0.0012 Å
• b: 9.8634 ± 0.0003 Å
• c: 7.9792 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2447.54 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No