Information card for entry 7153514

Structure parameters

• Formula: C11 H7 Br2 F2 N O3
• Calculated formula: C11 H7 Br2 F2 N O3
• SMILES: BrC(Br)(N1C(=O)c2ccccc2C1(F)F)C(=O)OC
• Title of publication: Oxidative desulfurization-fluorination of thioethers. Application for the synthesis of fluorinated nitrogen containing building blocks.
• Authors of publication: Hugenberg, Verena; Fröhlich, Roland; Haufe, Günter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 24
• Pages of publication: 5682 - 5691
• a: 13.5963 ± 0.0009 Å
• b: 7.1431 ± 0.0005 Å
• c: 13.1021 ± 0.0009 Å
• α: 90°
• β: 94.214 ± 0.003°
• γ: 90°
• Cell volume: 1269.03 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No