Information card for entry 2238052

Structure parameters

• Chemical name: 5-Bromo-2,7-dimethyl-3-(4-methylphenylsulfinyl)-1-benzofuran
• Formula: C17 H15 Br O2 S
• Calculated formula: C17 H15 Br O2 S
• SMILES: Brc1cc2c(S(=O)c3ccc(cc3)C)c(oc2c(c1)C)C
• Title of publication: 5-Bromo-2,7-dimethyl-3-(4-methylphenylsulfinyl)-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: o720
• a: 6.1794 ± 0.0006 Å
• b: 10.057 ± 0.001 Å
• c: 12.5793 ± 0.0012 Å
• α: 84.072 ± 0.006°
• β: 79.738 ± 0.006°
• γ: 85.471 ± 0.006°
• Cell volume: 763.67 ± 0.13 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: 0.0969
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes