Information card for entry 2212450

Structure parameters

• Chemical name: 5-Bromo-3-methylsulfinyl-2-phenyl-1-benzofuran
• Formula: C15 H11 Br O2 S
• Calculated formula: C15 H11 Br O2 S
• SMILES: Brc1cc2c(S(=O)C)c(oc2cc1)c1ccccc1
• Title of publication: 5-Bromo-3-methylsulfinyl-2-phenyl-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: 3
• Pages of publication: o1315 - o1316
• a: 8.1546 ± 0.0006 Å
• b: 8.1745 ± 0.0006 Å
• c: 10.8077 ± 0.0008 Å
• α: 91.988 ± 0.001°
• β: 94.726 ± 0.001°
• γ: 112.746 ± 0.001°
• Cell volume: 660.41 ± 0.08 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: 0.0228
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes