Information card for entry 1512202

Structure parameters

• Chemical name: Methyl-7-fluoro-1,4-dihydro-1-(2-iodoethyl)-4-oxoquinoline-3-carboxylate
• Formula: C13 H11 F I N O3
• Calculated formula: C13 H11 F I N O3
• SMILES: ICCn1cc(c(=O)c2ccc(F)cc12)C(=O)OC
• 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: 8.665 ± 0.001 Å
• b: 6.883 ± 0.004 Å
• c: 21.851 ± 0.003 Å
• α: 90°
• β: 96.68 ± 0.01°
• γ: 90°
• Cell volume: 1294.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.710738 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No