Information card for entry 2222818

Structure parameters

• Chemical name: 5-Chloro-7-methyl-2-phenyl-3-phenylsulfinyl-1-benzofuran
• Formula: C21 H15 Cl O2 S
• Calculated formula: C21 H15 Cl O2 S
• SMILES: Clc1cc2c(S(=O)c3ccccc3)c(c3ccccc3)oc2c(c1)C
• Title of publication: 5-Chloro-7-methyl-2-phenyl-3-phenylsulfinyl-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: 8
• Pages of publication: o1767
• a: 8.224 ± 0.001 Å
• b: 10.169 ± 0.001 Å
• c: 11.083 ± 0.002 Å
• α: 68.771 ± 0.002°
• β: 78.05 ± 0.002°
• γ: 81.483 ± 0.002°
• Cell volume: 842.5 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1069
• 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