Information card for entry 2214854

Structure parameters

• Chemical name: 2-Methyl-5-phenyl-3-phenylsulfinyl-1-benzofuran
• Formula: C21 H16 O2 S
• Calculated formula: C21 H16 O2 S
• SMILES: S(=O)(c1c(oc2ccc(cc12)c1ccccc1)C)c1ccccc1
• Title of publication: 2-Methyl-5-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: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3423 - o3423
• a: 9.8919 ± 0.0005 Å
• b: 9.6229 ± 0.0005 Å
• c: 16.9226 ± 0.0009 Å
• α: 90°
• β: 91.685 ± 0.001°
• γ: 90°
• Cell volume: 1610.14 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes