Information card for entry 2237991

Structure parameters

• Chemical name: 5-Bromo-2-(2-fluorophenyl)-3-methylsulfinyl-1-benzofuran
• Formula: C15 H10 Br F O2 S
• Calculated formula: C15 H10 Br F O2 S
• SMILES: Brc1cc2c(c(c3c(F)cccc3)oc2cc1)S(=O)C
• Title of publication: 5-Bromo-2-(2-fluorophenyl)-3-methylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o784
• a: 7.9877 ± 0.0001 Å
• b: 8.3523 ± 0.0002 Å
• c: 10.8908 ± 0.0002 Å
• α: 93.146 ± 0.001°
• β: 94.605 ± 0.001°
• γ: 112.15 ± 0.001°
• Cell volume: 667.93 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes