Information card for entry 4107029

Structure parameters

• Common name: TFM4031
• Formula: C17 H27 N O
• Calculated formula: C17 H27 N O
• SMILES: c1(c(cc(c2c1C(CC2)N)C(C)(C)C)C(C)(C)C)O
• Title of publication: Kinetic Effects of Increased Proton Transfer Distance on Proton-Coupled Oxidations of Phenol-Amines
• Authors of publication: Todd F. Markle; Ian J. Rhile; James M. Mayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 17341 - 17352
• a: 9.549 ± 0.0017 Å
• b: 12.04 ± 0.002 Å
• c: 27.566 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3169.3 ± 1 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1381
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No