Information card for entry 4124411

Structure parameters

• Formula: C28 H35 N3 O
• Calculated formula: C28 H35 N3 O
• SMILES: O=C/C=C(c1ccccc1)/[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N=N#N)CC[C@@]4([C@H]3CC[C@]12C)C
• 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: 10.28986 ± 0.00016 Å
• b: 23.9607 ± 0.0005 Å
• c: 29.1587 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7189.1 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0529
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No