Information card for entry 2234080

Structure parameters

• Chemical name: 3-(4-Bromophenylsulfinyl)-5-fluoro-2-methyl-1-benzofuran
• Formula: C15 H10 Br F O2 S
• Calculated formula: C15 H10 Br F O2 S
• SMILES: Brc1ccc(S(=O)c2c3cc(F)ccc3oc2C)cc1
• Title of publication: 3-(4-Bromophenylsulfinyl)-5-fluoro-2-methyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o750 - o751
• a: 9.6576 ± 0.0001 Å
• b: 11.9134 ± 0.0002 Å
• c: 13.5395 ± 0.0002 Å
• α: 94.038 ± 0.001°
• β: 101.096 ± 0.001°
• γ: 112.61 ± 0.001°
• Cell volume: 1393.13 ± 0.04 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: 0.0519
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes