Information card for entry 2219953

Structure parameters

• Chemical name: Isopropyl 2-(4,6-dimethyl-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C16 H20 O4 S
• Calculated formula: C16 H20 O4 S
• SMILES: CC(OC(=O)Cc1oc2c(c1S(=O)(=O)C)c(C)cc(c2)C)C
• Title of publication: Isopropyl 2-(4,6-dimethyl-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: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2203
• a: 6.308 ± 0.001 Å
• b: 11.34 ± 0.002 Å
• c: 11.506 ± 0.002 Å
• α: 81.403 ± 0.003°
• β: 77.205 ± 0.003°
• γ: 83.167 ± 0.004°
• Cell volume: 790.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes