Information card for entry 4117448

Structure parameters

• Formula: C12 H21 N O2
• Calculated formula: C12 H21 N O2
• SMILES: O=C(NC([C@H]1C(=O)C[C@@H](CC1)C)(C)C)C
• Title of publication: Intermolecular Ritter-Type C-H Amination of Unactivated sp3Carbons
• Authors of publication: Quentin Michaudel; Damien Thevenet; Phil S. Baran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2547 - 2550
• a: 9.7378 ± 0.0008 Å
• b: 12.9988 ± 0.0011 Å
• c: 10.2003 ± 0.0009 Å
• α: 90°
• β: 108.491 ± 0.006°
• γ: 90°
• Cell volume: 1224.49 ± 0.19 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: 0.0709
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No