Information card for entry 2219238

Structure parameters

• Chemical name: Methyl 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C13 H14 O4 S
• Calculated formula: C13 H14 O4 S
• SMILES: S(=O)(c1c2cc(ccc2oc1CC(=O)OC)C)C
• Title of publication: Methyl 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: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1711
• a: 7.9331 ± 0.0006 Å
• b: 8.1097 ± 0.0006 Å
• c: 10.7017 ± 0.0008 Å
• α: 71.601 ± 0.001°
• β: 81.107 ± 0.001°
• γ: 84.303 ± 0.001°
• Cell volume: 644.51 ± 0.08 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: 0.058
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes