Information card for entry 4132711

Structure parameters

• Formula: C28 H38 O4
• Calculated formula: C28 H38 O4
• SMILES: O([C@@H]1C[C@H]2[C@@]([C@H]3CC[C@]4([C@@H]([C@@H]3CC2)CC[C@@H]4OC(=O)c2ccccc2)C)(CC1)C)C(=O)C
• Title of publication: Epimerization of Tertiary Carbon Centers via Reversible Radical Cleavage of Unactivated C(sp³)-H Bonds.
• Authors of publication: Wang, Yaxin; Hu, Xiafei; Morales-Rivera, Cristian A; Li, Guo-Xing; Huang, Xin; He, Gang; Liu, Peng; Chen, Gong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 30
• Pages of publication: 9678 - 9684
• a: 7.7029 ± 0.0004 Å
• b: 14.6019 ± 0.0006 Å
• c: 21.1006 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2373.33 ± 0.19 ų
• Cell temperature: 120 ± 10 K
• Ambient diffraction temperature: 120 ± 10 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: 0.05
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No