Information card for entry 2240960

Structure parameters

• Chemical name: 5-Bromo-2,4,6-trimethyl-3-[(2-methylphenyl)sulfinyl]-1-benzofuran
• Formula: C18 H17 Br O2 S
• Calculated formula: C18 H17 Br O2 S
• SMILES: c1(c2c(c(c(cc2oc1C)C)Br)C)S(=O)c1ccccc1C
• Title of publication: Crystal structure of 5-bromo-2,4,6-trimethyl-3-[(2-methylphenyl)sulfinyl]-1-benzofuran
• Authors of publication: Choi, Hong Dae; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o602 - o603
• a: 7.4011 ± 0.0002 Å
• b: 10.6609 ± 0.0002 Å
• c: 11.1857 ± 0.0002 Å
• α: 67.265 ± 0.001°
• β: 86.593 ± 0.001°
• γ: 79.384 ± 0.001°
• Cell volume: 800 ± 0.03 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: 0.0454
• Residual factor for significantly intense reflections: 0.035
• 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: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes