Information card for entry 2233696

Structure parameters

• Chemical name: 3-(4-Bromophenylsulfinyl)-2,4,6,7-tetramethyl-1-benzofuran
• Formula: C18 H17 Br O2 S
• Calculated formula: C18 H17 Br O2 S
• SMILES: Brc1ccc(S(=O)c2c3c(cc(c(c3oc2C)C)C)C)cc1
• Title of publication: 3-(4-Bromophenylsulfinyl)-2,4,6,7-tetramethyl-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: 2
• Pages of publication: o481
• a: 12.09 ± 0.0004 Å
• b: 20.8119 ± 0.001 Å
• c: 6.4865 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1632.11 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes