Information card for entry 2237907

Structure parameters

• Chemical name: 2,5-Dimethyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Formula: C17 H16 O3 S
• Calculated formula: C17 H16 O3 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)c1c(C)oc2c1cc(C)cc2
• Title of publication: 2,5-Dimethyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o817
• a: 7.3481 ± 0.0003 Å
• b: 10.2285 ± 0.0004 Å
• c: 11.0625 ± 0.0004 Å
• α: 114.134 ± 0.002°
• β: 91.056 ± 0.002°
• γ: 106.624 ± 0.002°
• Cell volume: 718.3 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes