Information card for entry 4118389

Structure parameters

• Formula: C21 H17 N O
• Calculated formula: C21 H17 N O
• SMILES: c1ccccc1C1=NCC(c2ccccc2)(c2ccccc2)O1
• 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: 10.4455 ± 0.0003 Å
• b: 10.4752 ± 0.0003 Å
• c: 29.5012 ± 0.001 Å
• α: 100.05 ± 0.002°
• β: 99.953 ± 0.002°
• γ: 90.017 ± 0.002°
• Cell volume: 3129.07 ± 0.17 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No