Information card for entry 2214409

Structure parameters

• Chemical name: 5-Bromo-2-methyl-3-phenylsulfinyl-1-benzofuran
• Formula: C15 H11 Br O2 S
• Calculated formula: C15 H11 Br O2 S
• SMILES: Brc1ccc2oc(c(S(c3ccccc3)=O)c2c1)C
• Title of publication: 5-Bromo-2-methyl-3-phenylsulfinyl-1-benzofuran
• Authors of publication: Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3204 - o3204
• a: 12.8097 ± 0.0007 Å
• b: 11.1838 ± 0.0006 Å
• c: 9.9046 ± 0.0005 Å
• α: 90°
• β: 106.084 ± 0.001°
• γ: 90°
• Cell volume: 1363.4 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes