Information card for entry 2236950

Structure parameters

• Chemical name: 5-Bromo-2-(4-methylphenyl)-3-methylsulfinyl-1-benzofuran
• Formula: C16 H13 Br O2 S
• Calculated formula: C16 H13 Br O2 S
• SMILES: Brc1cc2c(S(=O)C)c(oc2cc1)c1ccc(cc1)C
• Title of publication: 5-Bromo-2-(4-methylphenyl)-3-methylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3292
• a: 8.0922 ± 0.0002 Å
• b: 8.1401 ± 0.0002 Å
• c: 11.4535 ± 0.0003 Å
• α: 92.074 ± 0.002°
• β: 94.74 ± 0.001°
• γ: 111.141 ± 0.001°
• Cell volume: 699.5 ± 0.03 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: 0.0337
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes