Information card for entry 4129751

Structure parameters

• Formula: C26 H35 N O3
• Calculated formula: C26 H35 N O3
• SMILES: n1cc([C@@H]2[C@@]3([C@H]([C@@H]4CC(=O)[C@H]5C[C@H](OC(=O)C)CC[C@@]5([C@H]4CC3)C)CC2)C)ccc1
• Title of publication: Remote Oxidation of Aliphatic C-H Bonds in Nitrogen-Containing Molecules.
• Authors of publication: Howell, Jennifer M.; Feng, Kaibo; Clark, Joseph R.; Trzepkowski, Louis J.; White, M. Christina
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 46
• Pages of publication: 14590 - 14593
• a: 10.4928 ± 0.0018 Å
• b: 7.5529 ± 0.0013 Å
• c: 13.883 ± 0.002 Å
• α: 90°
• β: 98.217 ± 0.004°
• γ: 90°
• Cell volume: 1088.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0342
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No