Information card for entry 2233910

Structure parameters

• Chemical name: 3-(4-Bromophenylsulfinyl)-2,5-dimethyl-1-benzofuran
• Formula: C16 H13 Br O2 S
• Calculated formula: C16 H13 Br O2 S
• SMILES: Brc1ccc(S(=O)c2c3cc(ccc3oc2C)C)cc1
• Title of publication: 3-(4-Bromophenylsulfinyl)-2,5-dimethyl-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: o584
• a: 6.4145 ± 0.0003 Å
• b: 10.0266 ± 0.0005 Å
• c: 11.7639 ± 0.0006 Å
• α: 101.606 ± 0.003°
• β: 92.24 ± 0.002°
• γ: 103.932 ± 0.002°
• Cell volume: 716.28 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes