Information card for entry 2235944

Structure parameters

• Chemical name: 5-Fluoro-3-(3-fluorophenylsulfonyl)-2-methyl-1-benzofuran
• Formula: C15 H10 F2 O3 S
• Calculated formula: C14.994 H10 F2 O3 S
• SMILES: Fc1ccc2c(c1)c(c(o2)C)S(=O)(=O)c1cccc(c1)F
• Title of publication: 5-Fluoro-3-(3-fluorophenylsulfonyl)-2-methyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2477
• a: 7.2772 ± 0.0002 Å
• b: 11.0972 ± 0.0003 Å
• c: 16.5625 ± 0.0005 Å
• α: 90°
• β: 100.698 ± 0.002°
• γ: 90°
• Cell volume: 1314.28 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes