Information card for entry 4028289

Structure parameters

• Formula: C27 H23 N O3
• Calculated formula: C27 H23 N O3
• SMILES: c1(ccccc1)C(=O)C(=C(C(=O)c1ccccc1)C(=O)c1ccccc1)N1CCCC1
• 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: 8.415 ± 0.003 Å
• b: 8.415 ± 0.003 Å
• c: 16.635 ± 0.007 Å
• α: 88.127 ± 0.003°
• β: 88.127 ± 0.003°
• γ: 65.54°
• Cell volume: 1071.4 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No