Information card for entry 2236841

Structure parameters

• Chemical name: Ethyl 4-oxo-8-trifluoromethyl-1,4-dihydroquinoline-3-carboxylate
• Formula: C13 H10 F3 N O3
• Calculated formula: C13 H10 F3 N O3
• SMILES: FC(F)(F)c1c2[nH]cc(c(=O)c2ccc1)C(=O)OCC
• Title of publication: Ethyl 4-oxo-8-trifluoromethyl-1,4-dihydroquinoline-3-carboxylate
• Authors of publication: Garudachari, B.; Islor, Arun M.; Satyanarayan, M. N.; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3304 - o3305
• a: 9.8248 ± 0.0003 Å
• b: 11.0222 ± 0.0003 Å
• c: 12.345 ± 0.0004 Å
• α: 72.934 ± 0.001°
• β: 74.167 ± 0.001°
• γ: 74.059 ± 0.001°
• Cell volume: 1201.67 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes