Information card for entry 2227924

Structure parameters

• Chemical name: 3-(4-Chlorophenylsulfinyl)-2,4,6-trimethyl-1-benzofuran
• Formula: C17 H15 Cl O2 S
• Calculated formula: C17 H15 Cl O2 S
• SMILES: S(=O)(c1c2c(cc(cc2oc1C)C)C)c1ccc(Cl)cc1
• Title of publication: 3-(4-Chlorophenylsulfinyl)-2,4,6-trimethyl-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: 11
• Pages of publication: o2702
• a: 12.1259 ± 0.001 Å
• b: 19.3925 ± 0.0016 Å
• c: 6.4744 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1522.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes