Information card for entry 4028290

Structure parameters

• Formula: C29 H19 N3 O3
• Calculated formula: C29 H19 N3 O3
• SMILES: c1(ccccc1)C(=O)C(=C(C(=O)c1ccccc1)n1c2ccccc2nn1)C(=O)c1ccccc1
• Title of publication: Synthesis of Tetrasubstituted Unsymmetrical 1,4-Enediones via Copper-Promoted Autotandem Catalysis and Air As the Oxidant
• Authors of publication: Yan Yang; Fan Ni; Wen-Ming Shu; Shang-Bo Yu; Meng Gao; An-Xin Wu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5418 - 5426
• a: 10.9888 ± 0.0019 Å
• b: 11.3153 ± 0.0019 Å
• c: 19.432 ± 0.003 Å
• α: 90°
• β: 99.034 ± 0.003°
• γ: 90°
• Cell volume: 2386.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0941
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.2207
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No