Information card for entry 4122703

Structure parameters

• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• Title of publication: Catalyst Control over Regio- and Enantioselectivity in Baeyer-Villiger Oxidations of Functionalized Ketones.
• Authors of publication: Romney, David K.; Colvin, Sean M.; Miller, Scott J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 40
• Pages of publication: 14019
• a: 8.9767 ± 0.0003 Å
• b: 9.9161 ± 0.0003 Å
• c: 27.7083 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2466.4 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1079
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No