Information card for entry 2233553

Structure parameters

• Chemical name: Ethyl 1-(2,4-dichlorobenzyl)-4-oxo-7-trifluoromethyl-1,4-dihydroquinoline-3- carboxylate
• Formula: C20 H14 Cl2 F3 N O3
• Calculated formula: C20 H14 Cl2 F3 N O3
• SMILES: CCOC(=O)c1cn(Cc2ccc(cc2Cl)Cl)c2c(c1=O)ccc(c2)C(F)(F)F
• Title of publication: Ethyl 1-(2,4-dichlorobenzyl)-4-oxo-7-trifluoromethyl-1,4-dihydroquinoline-3-carboxylate
• Authors of publication: Fun, Hoong-Kun; Ooi, Chin Wei; Garudachari, B.; Isloor, Arun M.; Hegde, Gurumurthy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o435 - o436
• a: 8.09 ± 0.002 Å
• b: 9.547 ± 0.003 Å
• c: 14.047 ± 0.004 Å
• α: 77.299 ± 0.006°
• β: 76.198 ± 0.005°
• γ: 67.488 ± 0.004°
• Cell volume: 963.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes