Information card for entry 2222857

Structure parameters

• Chemical name: 2-(5-Fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
• Formula: C11 H9 F O3 S
• Calculated formula: C11 H9 F O3 S
• SMILES: S(c1c2cc(F)ccc2oc1CC(=O)O)C
• Title of publication: 2-(5-Fluoro-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: 8
• Pages of publication: o1813
• a: 7.5179 ± 0.0004 Å
• b: 27.325 ± 0.002 Å
• c: 5.0582 ± 0.0003 Å
• α: 90°
• β: 90.478 ± 0.001°
• γ: 90°
• Cell volume: 1039.05 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes