Information card for entry 4127398

Structure parameters

• Formula: C14 H20 N2 O
• Calculated formula: C14 H20 N2 O
• SMILES: O=C(C)Nc1ccc(N[C@H](CCC)C=C)cc1
• Title of publication: Cobalt-Catalyzed Regio- and Enantioselective Allylic Amination.
• Authors of publication: Ghorai, Samir; Chirke, Sahadev Shrihari; Xu, Wen-Bin; Chen, Jia-Feng; Li, Changkun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 29
• Pages of publication: 11430 - 11434
• a: 8.3713 ± 0.0011 Å
• b: 9.4586 ± 0.0012 Å
• c: 17.695 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1401.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No