Information card for entry 2231366

Structure parameters

• Chemical name: 2-(5-Fluoro-7-methyl-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
• Formula: C12 H11 F O3 S
• Calculated formula: C12 H11 F O3 S
• SMILES: S(c1c2cc(F)cc(c2oc1CC(=O)O)C)C
• Title of publication: 2-(5-Fluoro-7-methyl-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
• Authors of publication: Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1978
• a: 16.1747 ± 0.0009 Å
• b: 4.9242 ± 0.0003 Å
• c: 14.4572 ± 0.0007 Å
• α: 90°
• β: 91.701 ± 0.003°
• γ: 90°
• Cell volume: 1150.97 ± 0.11 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: 0.0659
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes