Information card for entry 2229908

Structure parameters

• Chemical name: 5-Ethyl-3-(3-fluorophenylsulfonyl)-2-methyl-1-benzofuran
• Formula: C17 H15 F O3 S
• Calculated formula: C17 H15 F O3 S
• SMILES: S(=O)(=O)(c1c2cc(ccc2oc1C)CC)c1cc(F)ccc1
• Title of publication: 5-Ethyl-3-(3-fluorophenylsulfonyl)-2-methyl-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: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1278
• a: 8.4395 ± 0.0001 Å
• b: 11.3701 ± 0.0002 Å
• c: 15.3559 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1473.52 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes