Information card for entry 2220590

Structure parameters

• Chemical name: Isopropyl 2-(5-chloro-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C14 H15 Cl O4 S
• Calculated formula: C14 H15 Cl O4 S
• SMILES: S(=O)(c1c2cc(Cl)ccc2oc1CC(=O)OC(C)C)C
• Title of publication: Isopropyl 2-(5-chloro-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: 1
• Pages of publication: o3
• a: 7.8824 ± 0.0006 Å
• b: 10.0352 ± 0.0008 Å
• c: 10.9004 ± 0.0008 Å
• α: 69.254 ± 0.001°
• β: 81.662 ± 0.001°
• γ: 67.703 ± 0.001°
• Cell volume: 745.98 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes