Information card for entry 2240061

Structure parameters

• Chemical name: 3-(4-Bromophenylsulfonyl)-2,5,6-trimethyl-1-benzofuran
• Formula: C17 H15 Br O3 S
• Calculated formula: C17 H15 Br O3 S
• SMILES: Brc1ccc(S(=O)(=O)c2c3cc(c(cc3oc2C)C)C)cc1
• Title of publication: Crystal structure of 3-(4-bromophenylsulfonyl)-2,5,6-trimethyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 325 - 327
• a: 11.3395 ± 0.0003 Å
• b: 8.0093 ± 0.0002 Å
• c: 9.0439 ± 0.0002 Å
• α: 90°
• β: 108.8 ± 0.001°
• γ: 90°
• Cell volume: 777.56 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes