Information card for entry 2221070

Structure parameters

• Chemical name: Propyl 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)OCCC)C
• Title of publication: Propyl 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: 3
• Pages of publication: o521
• a: 8.528 ± 0.002 Å
• b: 9.585 ± 0.003 Å
• c: 10.195 ± 0.003 Å
• α: 73.452 ± 0.004°
• β: 81.773 ± 0.005°
• γ: 65.747 ± 0.004°
• Cell volume: 728 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes