Information card for entry 1507709

Structure parameters

• Formula: C25 H19 N O3
• Calculated formula: C25 H19 N O3
• SMILES: c12ccccc1c(c(c(c1ccccc1)n2)C(=O)OCC)C(=O)c1ccccc1
• 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: 12.2143 ± 0.0019 Å
• b: 20.809 ± 0.003 Å
• c: 7.8088 ± 0.0012 Å
• α: 90°
• β: 101.253 ± 0.002°
• γ: 90°
• Cell volume: 1946.6 ± 0.5 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: 0.0683
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No