Information card for entry 4102486

Structure parameters

• Formula: C15 H12 N2 O2
• Calculated formula: C15 H12 N2 O2
• SMILES: c1ccccc1C1=NC2(C=CC(=O)C=C2)N(C1=O)C
• Title of publication: Copper-Catalyzed Synthesis of Azaspirocyclohexadienones from α-Azido-N-arylamides under an Oxygen Atmosphere
• Authors of publication: Shunsuke Chiba; Line Zhang; Jian-Yuan Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7266 - 7267
• a: 10.2949 ± 0.0004 Å
• b: 11.0431 ± 0.0005 Å
• c: 12.1455 ± 0.0005 Å
• α: 90.047 ± 0.002°
• β: 109.009 ± 0.002°
• γ: 105.465 ± 0.002°
• Cell volume: 1252.39 ± 0.09 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: 0.0558
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No