Information card for entry 2226026

Structure parameters

• Chemical name: 3-(4-Fluorophenylsulfonyl)-5-isopropyl-2-methyl-1-benzofuran
• Formula: C18 H17 F O3 S
• Calculated formula: C18 H17 F O3 S
• SMILES: S(=O)(=O)(c1c2cc(ccc2oc1C)C(C)C)c1ccc(F)cc1
• Title of publication: 3-(4-Fluorophenylsulfonyl)-5-isopropyl-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: 5
• Pages of publication: o1067
• a: 10.9434 ± 0.0006 Å
• b: 11.3395 ± 0.0006 Å
• c: 13.0988 ± 0.0007 Å
• α: 90°
• β: 100.252 ± 0.003°
• γ: 90°
• Cell volume: 1599.51 ± 0.15 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes