Information card for entry 2215281

Structure parameters

• Chemical name: Ethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C13 H13 Br O4 S
• Calculated formula: C13 H13 Br O4 S
• SMILES: Brc1cc2c(S(=O)C)c(oc2cc1)CC(=O)OCC
• Title of publication: Ethyl 2-(5-bromo-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: o3850 - o3850
• a: 8.3557 ± 0.0004 Å
• b: 9.5625 ± 0.0005 Å
• c: 10.0192 ± 0.0005 Å
• α: 71.644 ± 0.001°
• β: 78.619 ± 0.001°
• γ: 65.304 ± 0.001°
• Cell volume: 688.31 ± 0.06 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: 0.024
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes