Information card for entry 2216599

Structure parameters

• Chemical name: Ethyl 1-(2,6-difluorobenzyl)-4-(4,6-dimethoxypyrimidin-2-yl)-2-oxo- 1,2-dihydroquinoline-3-carboxylate
• Formula: C25 H21 F2 N3 O5
• Calculated formula: C25 H21 F2 N3 O5
• SMILES: CCOC(=O)c1c(c2nc(OC)cc(n2)OC)c2ccccc2n(c1=O)Cc1c(F)cccc1F
• Title of publication: Ethyl 1-(2,6-difluorobenzyl)-4-(4,6-dimethoxypyrimidin-2-yl)-2-oxo-1,2-dihydroquinoline-3-carboxylate
• Authors of publication: Yuan-Xiang Li; Di-Zhao Chen; Xiao-Juan Gong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4855 - o4855
• a: 11.667 ± 0.002 Å
• b: 15.686 ± 0.003 Å
• c: 24.594 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4500.9 ± 1.5 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes