Information card for entry 2212374

Structure parameters

• Chemical name: 5-Bromo-2-methyl-3-methylsulfinyl-1-benzofuran
• Formula: C10 H9 Br O2 S
• Calculated formula: C10 H9 Br O2 S
• SMILES: Brc1cc2c(oc(c2S(=O)C)C)cc1
• Title of publication: 5-Bromo-2-methyl-3-methylsulfinylbenzofuran
• 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: 2
• Pages of publication: o521 - o522
• a: 5.2318 ± 0.0005 Å
• b: 16.466 ± 0.002 Å
• c: 12.415 ± 0.001 Å
• α: 90°
• β: 94.846 ± 0.002°
• γ: 90°
• Cell volume: 1065.69 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes