Information card for entry 1512204

Structure parameters

• Chemical name: Methyl-1-ethyl-7,8-difluoro-oxa-1,4-dihydroquinoline-3-carboxylate
• Formula: C13 H11 F2 N O3
• Calculated formula: C13 H11 F2 N O3
• SMILES: COC(=O)c1cn(CC)c2c(c1=O)ccc(c2F)F
• Title of publication: A Fluorine 1,2-Migration via Aryl Cation/Radical/Radical Anion/Radical Sequence.
• Authors of publication: Pretali, Luca; Dondi, Daniele; D'Angelantonio, Mila; Manet, Ilse; Fasani, Elisa; Monti, Sandra; Bovio, Bruna; Albini, Angelo
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3926 - 3929
• a: 20.55 ± 0.004 Å
• b: 6.89 ± 0.006 Å
• c: 17.53 ± 0.004 Å
• α: 90°
• β: 106.8 ± 0.02°
• γ: 90°
• Cell volume: 2376 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1664
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.710738 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No