Information card for entry 2239342

Structure parameters

• Chemical name: 5-Bromo-2,7-dimethyl-3-(3-methylphenylsulfonyl)-1-benzofuran
• Formula: C17 H15 Br O3 S
• Calculated formula: C17 H15 Br O3 S
• SMILES: Cc1cccc(c1)S(=O)(=O)c1c(C)oc2c1cc(Br)cc2C
• Title of publication: 5-Bromo-2,7-dimethyl-3-(3-methylphenylsulfonyl)-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: 5
• Pages of publication: o567
• a: 8.8813 ± 0.0003 Å
• b: 6.5976 ± 0.0002 Å
• c: 26.5044 ± 0.0008 Å
• α: 90°
• β: 97.635 ± 0.001°
• γ: 90°
• Cell volume: 1539.26 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes