Information card for entry 2215269

Structure parameters

• Chemical name: Ethyl 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C14 H16 O4 S
• Calculated formula: C14 H16 O4 S
• SMILES: S(=O)(c1c2cc(ccc2oc1CC(=O)OCC)C)C
• Title of publication: Ethyl 2-(5-methyl-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: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3839 - o3839
• a: 8.1499 ± 0.0008 Å
• b: 9.4958 ± 0.0009 Å
• c: 10.283 ± 0.001 Å
• α: 73.216 ± 0.002°
• β: 79.023 ± 0.002°
• γ: 65.188 ± 0.002°
• Cell volume: 689.37 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes