Information card for entry 1508586

Structure parameters

• Formula: C25 H19 N O
• Calculated formula: C25 H19 N O
• SMILES: C12(C=CC(=O)c3ccccc13)c1c(C)cccc1C(=N2)c1ccc(C)cc1
• Title of publication: Copper-catalyzed aerobic spirocyclization of biaryl-N-H-imines via 1,4-aminooxygenation of benzene rings.
• Authors of publication: Tnay, Ya Lin; Chen, Cheng; Chua, Yi Yuan; Zhang, Line; Chiba, Shunsuke
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3550 - 3553
• a: 13.0287 ± 0.0008 Å
• b: 11.1799 ± 0.0007 Å
• c: 12.7282 ± 0.0007 Å
• α: 90°
• β: 105.577 ± 0.001°
• γ: 90°
• Cell volume: 1785.89 ± 0.19 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1507892
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No