Information card for entry 2221060

Structure parameters

• Chemical name: 2-(5-Bromo-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
• Formula: C11 H9 Br O3 S
• Calculated formula: C11 H9 Br O3 S
• SMILES: CSc1c(CC(=O)O)oc2c1cc(Br)cc2
• Title of publication: 2-(5-Bromo-3-methylsulfanyl-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: 3
• Pages of publication: o563
• a: 4.9976 ± 0.0004 Å
• b: 29.74 ± 0.002 Å
• c: 7.678 ± 0.0006 Å
• α: 90°
• β: 92.401 ± 0.001°
• γ: 90°
• Cell volume: 1140.17 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes