Information card for entry 2223284

Structure parameters

• Chemical name: Isopropyl 2-(5-fluoro-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C14 H15 F O4 S
• Calculated formula: C14 H15 F O4 S
• SMILES: S(=O)(c1c2cc(F)ccc2oc1CC(=O)OC(C)C)C
• Title of publication: Isopropyl 2-(5-fluoro-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• 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: 10
• Pages of publication: o2488
• a: 11.6332 ± 0.0006 Å
• b: 14.9522 ± 0.0007 Å
• c: 8.2333 ± 0.0004 Å
• α: 90°
• β: 102.277 ± 0.001°
• γ: 90°
• Cell volume: 1399.37 ± 0.12 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: 0.0548
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes