Information card for entry 2220334

Structure parameters

• Chemical name: Isopropyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C14 H15 Br O4 S
• Calculated formula: C14 H15 Br O4 S
• SMILES: Brc1cc2c(S(=O)C)c(oc2cc1)CC(=O)OC(C)C
• Title of publication: Isopropyl 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: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2250
• a: 7.947 ± 0.001 Å
• b: 10.078 ± 0.001 Å
• c: 10.868 ± 0.001 Å
• α: 69.623 ± 0.002°
• β: 82.027 ± 0.002°
• γ: 67.409 ± 0.002°
• Cell volume: 753.33 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes