Information card for entry 2225065

Structure parameters

• Chemical name: 5-Fluoro-2-methyl-3-phenylsulfonyl-1-benzofuran
• Formula: C15 H11 F O3 S
• Calculated formula: C15 H11 F O3 S
• SMILES: Fc1ccc2c(c1)c(c(o2)C)S(=O)(=O)c1ccccc1
• Title of publication: 5-Fluoro-2-methyl-3-phenylsulfonyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o258
• a: 7.377 ± 0.002 Å
• b: 19.831 ± 0.004 Å
• c: 9.025 ± 0.002 Å
• α: 90°
• β: 101.367 ± 0.003°
• γ: 90°
• Cell volume: 1294.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes