Information card for entry 2223161

Structure parameters

• Chemical name: 2-(5-Methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
• Formula: C12 H12 O4 S
• Calculated formula: C12 H12 O4 S
• SMILES: S(=O)(c1c2cc(ccc2oc1CC(=O)O)C)C
• Title of publication: 2-(5-Methyl-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: 9
• Pages of publication: o2268
• a: 7.767 ± 0.001 Å
• b: 16.248 ± 0.002 Å
• c: 18.733 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2364.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.135
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes