Information card for entry 2223517

Structure parameters

• Chemical name: 5-(4-Bromophenyl)-2-(3,4-methylenedioxyphenyl)-3-methylsulfanyl-1- benzofuran
• Formula: C22 H15 Br O3 S
• Calculated formula: C22 H15 Br O3 S
• SMILES: CSc1c(oc2c1cc(cc2)c1ccc(cc1)Br)c1ccc2c(c1)OCO2
• Title of publication: 5-(4-Bromophenyl)-2-(3,4-methylenedioxyphenyl)-3-methylsulfanyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2530
• a: 12.3757 ± 0.0008 Å
• b: 16.067 ± 0.001 Å
• c: 19.587 ± 0.001 Å
• α: 84.078 ± 0.001°
• β: 88.6573 ± 0.0009°
• γ: 68.0552 ± 0.0009°
• Cell volume: 3592.7 ± 0.4 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: 0.1468
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes