Information card for entry 2216057

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-5,7-dimethyl-3-methylsulfinyl-1-benzofuran
• Formula: C17 H15 Br O2 S
• Calculated formula: C17 H15 Br O2 S
• SMILES: Brc1ccc(c2c(S(=O)C)c3cc(cc(c3o2)C)C)cc1
• Title of publication: 2-(4-Bromophenyl)-5,7-dimethyl-3-methylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4282 - o4282
• a: 7.9802 ± 0.0004 Å
• b: 9.1652 ± 0.0004 Å
• c: 11.6042 ± 0.0004 Å
• α: 103.104 ± 0.003°
• β: 91.737 ± 0.003°
• γ: 106.648 ± 0.003°
• Cell volume: 787.84 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0736
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes