Information card for entry 4118390

Structure parameters

• Formula: C21 H21 N O
• Calculated formula: C21 H21 N O
• SMILES: C(c1ccccc1)(c1ccccc1)(CNCc1ccccc1)O
• Title of publication: Copper-Catalyzed Aerobic Aliphatic C-H Oxygenation Directed by an Amidine Moiety
• Authors of publication: Yi-Feng Wang; Hui Chen; Xu Zhu; Shunsuke Chiba
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11980 - 11983
• a: 12.3032 ± 0.0012 Å
• b: 5.6451 ± 0.0005 Å
• c: 12.6251 ± 0.0009 Å
• α: 90°
• β: 111.284 ± 0.003°
• γ: 90°
• Cell volume: 817.04 ± 0.12 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0352
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No