Information card for entry 4132712

Structure parameters

• Formula: C26 H35 N O3
• Calculated formula: C26 H35 N O3
• SMILES: [C@@H]12[C@@]([C@@H]3[C@H]([C@H]4CC/C([C@]4(CC3)C)=N\O)CC2)(CC[C@@H](OC(=O)c2ccccc2)C1)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: 6.1268 ± 0.0002 Å
• b: 13.2115 ± 0.0005 Å
• c: 14.7663 ± 0.0005 Å
• α: 90°
• β: 101.86 ± 0.004°
• γ: 90°
• Cell volume: 1169.73 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No