Information card for entry 2239715

Structure parameters

• Chemical name: 5-Bromo-3-ethylsulfinyl-2-(4-methylphenyl)-1-benzofuran
• Formula: C17 H15 Br O2 S
• Calculated formula: C17 H15 Br O2 S
• SMILES: Brc1cc2c(S(=O)CC)c(oc2cc1)c1ccc(cc1)C
• Title of publication: 5-Bromo-3-ethylsulfinyl-2-(4-methylphenyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o808
• a: 5.0202 ± 0.0003 Å
• b: 25.0471 ± 0.0012 Å
• c: 12.243 ± 0.0006 Å
• α: 90°
• β: 100.34 ± 0.002°
• γ: 90°
• Cell volume: 1514.45 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes