Information card for entry 4028294

Structure parameters

• Formula: C21 H15 F N2 O4
• Calculated formula: C21 H15 F N2 O4
• 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: 9.8042 ± 0.0011 Å
• b: 13.8629 ± 0.0015 Å
• c: 16.1318 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2192.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No