Information card for entry 4122704

Structure parameters

• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: C1(=O)[C@@H]([C@H](CCC1)NC(=O)c1ccccc1)C.C1(=O)[C@H]([C@@H](CCC1)NC(=O)c1ccccc1)C
• 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: 18.553 ± 0.0007 Å
• b: 50.228 ± 0.004 Å
• c: 5.1431 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4792.8 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.2213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No