Information card for entry 1559816

Structure parameters

• Chemical name: (3S,8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-17-((R)-5-oxotetrahydrofuran-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
• Formula: C25 H36 O4
• Calculated formula: C25 H36 O4
• SMILES: O(C(=O)C)[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC1)C)C)[C@@H]1OC(=O)CC1
• Title of publication: A Giese reaction for electron-rich alkenes.
• Authors of publication: Huang, Qi; Suravarapu, Sankar Rao; Renaud, Philippe
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2225 - 2230
• a: 6.1518 ± 0.00006 Å
• b: 60.5855 ± 0.0006 Å
• c: 6.15597 ± 0.00007 Å
• α: 90°
• β: 106.532 ± 0.0011°
• γ: 90°
• Cell volume: 2199.54 ± 0.04 ų
• Cell temperature: 90 ± 0.9 K
• Ambient diffraction temperature: 90 ± 0.9 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No