Information card for entry 2228016

Structure parameters

• Chemical name: 5-Ethyl-3-(4-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)c1ccc(F)cc1
• Title of publication: 5-Ethyl-3-(4-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: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2575
• a: 8.0042 ± 0.0001 Å
• b: 9.7114 ± 0.0002 Å
• c: 11.3741 ± 0.0002 Å
• α: 66.487 ± 0.001°
• β: 82.998 ± 0.001°
• γ: 67.964 ± 0.001°
• Cell volume: 751.1 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1018
• 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: No
• Has Fobs: Yes