Information card for entry 2219413

Structure parameters

• Chemical name: 3-Methylsulfinyl-2-phenyl-1-benzofuran
• Formula: C15 H12 O2 S
• Calculated formula: C15 H12 O2 S
• SMILES: S(=O)(c1c2ccccc2oc1c1ccccc1)C
• Title of publication: 3-Methylsulfinyl-2-phenyl-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: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1687
• a: 8.0185 ± 0.0008 Å
• b: 9.4381 ± 0.0009 Å
• c: 9.7749 ± 0.0009 Å
• α: 115.574 ± 0.002°
• β: 109.179 ± 0.002°
• γ: 94.296 ± 0.002°
• Cell volume: 609.51 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes