Information card for entry 2221568

Structure parameters

• Chemical name: 2-(5-Bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
• Formula: C11 H9 Br O4 S
• Calculated formula: C11 H9 Br O4 S
• SMILES: Brc1cc2c(S(=O)C)c(oc2cc1)CC(=O)O
• Title of publication: 2-(5-Bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
• 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: 4
• Pages of publication: o726
• a: 7.7646 ± 0.0007 Å
• b: 16.304 ± 0.002 Å
• c: 18.993 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2404.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes