Information card for entry 2238292

Structure parameters

• Chemical name: 5-Bromo-2-(4-fluorophenyl)-7-methyl-3-phenylsulfinyl-1-benzofuran
• Formula: C21 H14 Br F O2 S
• Calculated formula: C21 H14 Br F O2 S
• SMILES: Brc1cc2c(c(oc2c(c1)C)c1ccc(F)cc1)S(=O)c1ccccc1
• Title of publication: 5-Bromo-2-(4-fluorophenyl)-7-methyl-3-phenylsulfinyl-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: 7
• Pages of publication: o1135
• a: 7.9961 ± 0.0002 Å
• b: 10.6641 ± 0.0002 Å
• c: 11.1695 ± 0.0002 Å
• α: 71.98 ± 0.001°
• β: 74.694 ± 0.001°
• γ: 79.964 ± 0.001°
• Cell volume: 869.13 ± 0.03 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: 0.0348
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes