Information card for entry 2018244

Structure parameters

• Common name: Ethyl 1-ethyl-7-fluoro-4-quinolone-3-carboxylate
• Chemical name: Ethyl 1-ethyl-7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• Formula: C14 H14 F N O3
• Calculated formula: C14 H14 F N O3
• SMILES: Fc1ccc2c(=O)c(cn(CC)c2c1)C(=O)OCC
• Title of publication: Ethyl 1-ethyl-7-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate: X-ray and DFT studies
• Authors of publication: Langer, Vratislav; Mach, Pavel; Smrčok, Ľubomír; Plevová, Kristína; Milata, Viktor
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o421 - o424
• a: 7.1426 ± 0.0018 Å
• b: 21.156 ± 0.005 Å
• c: 8.623 ± 0.002 Å
• α: 90°
• β: 108.51 ± 0.005°
• γ: 90°
• Cell volume: 1235.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes