Information card for entry 2226235

Structure parameters

• Chemical name: 5-Bromo-3-(4-fluorophenylsulfinyl)-2-methyl-1-benzofuran
• Formula: C15 H10 Br F O2 S
• Calculated formula: C15 H10 Br F O2 S
• SMILES: Fc1ccc(S(c2c3cc(Br)ccc3oc2C)=O)cc1
• Title of publication: 5-Bromo-3-(4-fluorophenylsulfinyl)-2-methyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1297
• a: 11.4704 ± 0.0004 Å
• b: 6.1776 ± 0.0002 Å
• c: 19.642 ± 0.0007 Å
• α: 90°
• β: 98.432 ± 0.002°
• γ: 90°
• Cell volume: 1376.78 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes