Information card for entry 4126505

Structure parameters

• Formula: C19 H21 N O2
• Calculated formula: C19 H21 N O2
• SMILES: O=C1N2CC[C@@H]([C@]32[C@@H]([C@H]1c1ccccc1)CC(=O)C=C3)CC.O=C1N2CC[C@H]([C@@]32[C@H]([C@@H]1c1ccccc1)CC(=O)C=C3)CC
• Title of publication: Transition Metal Free C-N Bond Forming Dearomatizations and Aryl C-H Aminations by in Situ Release of a Hydroxylamine-Based Aminating Agent.
• Authors of publication: Farndon, Joshua J.; Ma, Xiaofeng; Bower, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 8.5558 ± 0.0004 Å
• b: 22.537 ± 0.0009 Å
• c: 7.9861 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1539.9 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No