Information card for entry 4124408

Structure parameters

• Formula: C28 H38 O2
• Calculated formula: C28 H38 O2
• SMILES: [C@@H]1(CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CC=C2C1)/C(=C\CO)c1ccccc1)C)C)O
• 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: 7.62518 ± 0.00009 Å
• b: 19.0411 ± 0.0002 Å
• c: 32.4846 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4716.5 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No