Information card for entry 4124413

Structure parameters

• Formula: C35 H41 N O6
• Calculated formula: C35 H41 N O6
• SMILES: O(C(=O)O[C@@H]1CC2=CC[C@H]3[C@H]4[C@@](CC[C@@H]3[C@]2(CC1)C)(C)[C@@H]([C@@H](c1ccccc1)CC=O)CC4)c1ccc(N(=O)=O)cc1
• 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: 10.0918 ± 0.00016 Å
• b: 11.48593 ± 0.00015 Å
• c: 25.4903 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2954.68 ± 0.08 ų
• Cell temperature: 180.05 ± 0.1 K
• Ambient diffraction temperature: 180.05 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No