Information card for entry 2233600

Structure parameters

• Chemical name: 3-(4-Bromophenylsulfinyl)-2,5,7-trimethyl-1-benzofuran
• Formula: C17 H15 Br O2 S
• Calculated formula: C17 H15 Br O2 S
• SMILES: Brc1ccc(S(=O)c2c3cc(cc(c3oc2C)C)C)cc1
• Title of publication: 3-(4-Bromophenylsulfinyl)-2,5,7-trimethyl-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: o482
• a: 6.1034 ± 0.0001 Å
• b: 10.2278 ± 0.0002 Å
• c: 12.6731 ± 0.0002 Å
• α: 84.586 ± 0.001°
• β: 79.419 ± 0.001°
• γ: 85.73 ± 0.001°
• Cell volume: 772.87 ± 0.02 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: 0.0388
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes