Information card for entry 7158212

Structure parameters

• Formula: C15 H15 N O4
• Calculated formula: C15 H15 N O4
• SMILES: O(C(=O)c1nc2c(c(c1)C(=O)OC)cc(cc2C)C)C
• Title of publication: Metal-free synthesis of quinoline-2,4-dicarboxylate derivatives using aryl amines and acetylenedicarboxylates through a pseudo three-component reaction.
• Authors of publication: Ali, Saghir; Khan, Abu T.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 32
• Pages of publication: 7041 - 7050
• a: 3.9964 ± 0.0003 Å
• b: 38.647 ± 0.003 Å
• c: 8.7063 ± 0.0005 Å
• α: 90°
• β: 97.942 ± 0.003°
• γ: 90°
• Cell volume: 1331.78 ± 0.16 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No