Information card for entry 7155420

Structure parameters

• Formula: C20 H16 Cl N O2
• Calculated formula: C20 H16 Cl N O2
• SMILES: Clc1ccc2c(nc(c(c2c2ccccc2)C(=O)[C@H]2O[C@@H]2C)C)c1.Clc1ccc2c(nc(c(c2c2ccccc2)C(=O)[C@@H]2O[C@H]2C)C)c1
• Title of publication: Oxidative coupling of 1-(2-methyl-4-phenylquinolin-3-yl)ethanone with ethanol and unexpected deacetylative synthesis of 3-hydroxy quinoline.
• Authors of publication: Chauhan, Parul; Ravi, Makthala; Kant, Ruchir; Yadav, Prem P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1080 - 1085
• a: 7.8745 ± 0.0017 Å
• b: 19.699 ± 0.004 Å
• c: 21.755 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3374.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No