Information card for entry 2223712

Structure parameters

• Chemical name: 5-Bromo-2-phenyl-3-phenylsulfinyl-1-benzofuran
• Formula: C20 H13 Br O2 S
• Calculated formula: C20 H13 Br O2 S
• SMILES: Brc1cc2c(S(=O)c3ccccc3)c(oc2cc1)c1ccccc1
• Title of publication: 5-Bromo-2-phenyl-3-phenylsulfinyl-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: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2609
• a: 8.267 ± 0.0001 Å
• b: 9.5233 ± 0.0002 Å
• c: 11.8663 ± 0.0002 Å
• α: 72.187 ± 0.001°
• β: 80.772 ± 0.001°
• γ: 69.526 ± 0.001°
• Cell volume: 831.76 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes