Information card for entry 2239243

Structure parameters

• Chemical name: 5-Bromo-2,4,6-trimethyl-3-(4-methylphenylsulfinyl)-1-benzofuran
• Formula: C18 H17 Br O2 S
• Calculated formula: C18 H17 Br O2 S
• SMILES: Brc1c(c2c(S(=O)c3ccc(cc3)C)c(oc2cc1C)C)C
• Title of publication: 5-Bromo-2,4,6-trimethyl-3-(4-methylphenylsulfinyl)-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: o381
• a: 8.793 ± 0.005 Å
• b: 9.229 ± 0.005 Å
• c: 10.861 ± 0.006 Å
• α: 86.105 ± 0.016°
• β: 69.582 ± 0.017°
• γ: 80.55 ± 0.016°
• Cell volume: 814.7 ± 0.8 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: 0.0726
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes