Information card for entry 1507708

Structure parameters

• Formula: C21 H17 N O5
• Calculated formula: C21 H17 N O5
• SMILES: c12ccccc1c(c(c(C(=O)OC)n2)C(=O)OC)C(=O)c1ccc(cc1)C
• Title of publication: Copper-catalyzed oxidative cyclization of enynes for the synthesis of 4-carbonyl-quinolines with O2.
• Authors of publication: Xia, Xiao-Feng; Zhang, Lu-Lu; Song, Xian-Rong; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2480 - 2483
• a: 10.775 ± 0.013 Å
• b: 21.81 ± 0.03 Å
• c: 8.143 ± 0.01 Å
• α: 90°
• β: 108.88 ± 0.014°
• γ: 90°
• Cell volume: 1811 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1837
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2126
• Weighted residual factors for all reflections included in the refinement: 0.2669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No