Information card for entry 7152243

Structure parameters

• Common name: 3-bromo-4-fluoro-2-(4-methylphenyl)-5-phenylfuran
• Chemical name: 3-bromo-4-fluoro-2-(4-methylphenyl)-5-phenylfuran
• Formula: C17 H12 Br F O
• Calculated formula: C17 H12 Br F O
• SMILES: Brc1c(F)c(oc1c1ccc(cc1)C)c1ccccc1
• Title of publication: Room temperature syntheses of entirely diverse substituted β-fluorofurans.
• Authors of publication: Li, Yan; Wheeler, Kraig A.; Dembinski, Roman
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2395 - 2408
• a: 33.7073 ± 0.0006 Å
• b: 5.632 ± 0.0001 Å
• c: 14.5599 ± 0.0003 Å
• α: 90°
• β: 97.857 ± 0.001°
• γ: 90°
• Cell volume: 2738.1 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No