Information card for entry 2239202

Structure parameters

• Chemical name: 5-Bromo-3-ethylsulfinyl-7-methyl-2-(4-methylphenyl)-1-benzofuran
• Formula: C18 H17 Br O2 S
• Calculated formula: C18 H17 Br O2 S
• SMILES: Brc1cc2c(c(oc2c(c1)C)c1ccc(cc1)C)S(=O)CC
• Title of publication: 5-Bromo-3-ethylsulfinyl-7-methyl-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: 4
• Pages of publication: o461
• a: 7.3921 ± 0.0002 Å
• b: 10.2909 ± 0.0003 Å
• c: 11.8701 ± 0.0003 Å
• α: 68.867 ± 0.001°
• β: 89.146 ± 0.001°
• γ: 71.361 ± 0.001°
• Cell volume: 792.91 ± 0.04 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: 0.0325
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes