Information card for entry 7220062

Structure parameters

• Common name: quinoline fused isoxazole
• Chemical name: quinoline
• Formula: C22 H16 F N5 O3
• Calculated formula: C22 H16 F N5 O3
• SMILES: c1cc(cc2c(c3c(c4ccccc4)noc3nc12)C1C(=O)N(C(=O)N(C=1N)C)C)F
• Title of publication: Reaction of isatins with 6-amino uracils and isoxazoles: isatin ring-opening vs. annulations and regioselective synthesis of isoxazole fused quinoline scaffolds in water
• Authors of publication: Poomathi, Nataraj; Mayakrishnan, Sivakalai; Muralidharan, Doraiswamy; Srinivasan, Rajagopal; Perumal, Paramasivan T.
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 3362
• a: 13.3119 ± 0.0005 Å
• b: 10.7033 ± 0.0004 Å
• c: 13.8141 ± 0.0004 Å
• α: 90°
• β: 91.8261 ± 0.0012°
• γ: 90°
• Cell volume: 1967.25 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No