Information card for entry 4021870

Structure parameters

• Formula: C18 H13 Cl2 N O2
• Calculated formula: C18 H13 Cl2 N O2
• SMILES: Clc1ccc2nc(C(=O)OCC)cc(c2c1)c1ccc(Cl)cc1
• 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: 10.3615 ± 0.0004 Å
• b: 8.4311 ± 0.0004 Å
• c: 18.5887 ± 0.0006 Å
• α: 90°
• β: 98.806 ± 0.0007°
• γ: 90°
• Cell volume: 1604.75 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No