Information card for entry 2221233

Structure parameters

• Chemical name: Propyl 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)OCCC
• Title of publication: Propyl 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: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o520
• a: 8.4538 ± 0.0006 Å
• b: 9.8823 ± 0.0007 Å
• c: 10.3231 ± 0.0007 Å
• α: 72.358 ± 0.001°
• β: 81.2 ± 0.001°
• γ: 65.443 ± 0.001°
• Cell volume: 747.16 ± 0.09 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: 0.0372
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes