Information card for entry 4021873

Structure parameters

• Formula: C19 H17 N O2
• Calculated formula: C19 H17 N O2
• SMILES: n1c2c(c(C(=O)OC)cc1c1ccccc1)ccc(c2C)C
• Title of publication: Skraup-Doebner-Von Miller Quinoline Synthesis Revisited: Reversal of the Regiochemistry for γ-Aryl-β,γ-unsaturated α-Ketoesters
• Authors of publication: Yan-Chao Wu; Li Liu; Hui-Jing Li; Dong Wang; Yong-Jun Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6592 - 6595
• a: 7.9843 ± 0.0016 Å
• b: 19.014 ± 0.004 Å
• c: 10.55 ± 0.002 Å
• α: 90°
• β: 109.99 ± 0.03°
• γ: 90°
• Cell volume: 1505.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0921
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No