Information card for entry 2223462

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-5,6-methylenedioxy-3-phenylsulfinyl-1-benzofuran benzene solvate
• Formula: C27 H19 Br O4 S
• Calculated formula: C27 H19 Br O4 S
• SMILES: Brc1ccc(c2oc3cc4OCOc4cc3c2S(=O)c2ccccc2)cc1.c1ccccc1
• Title of publication: 2-(4-Bromophenyl)-5,6-methylenedioxy-3-phenylsulfinyl-1-benzofuran benzene solvate
• 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: o2503
• a: 13.8967 ± 0.0007 Å
• b: 12.664 ± 0.0007 Å
• c: 13.0469 ± 0.0007 Å
• α: 90°
• β: 102.418 ± 0.001°
• γ: 90°
• Cell volume: 2242.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes