Information card for entry 2219145

Structure parameters

• Chemical name: 2,5,7-Trimethyl-3-phenylsulfinyl-1-benzofuran
• Formula: C17 H16 O2 S
• Calculated formula: C17 H16 O2 S
• SMILES: S(=O)(c1c2cc(cc(c2oc1C)C)C)c1ccccc1
• Title of publication: 2,5,7-Trimethyl-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: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1395
• a: 18.393 ± 0.002 Å
• b: 6.1515 ± 0.0006 Å
• c: 13.054 ± 0.001 Å
• α: 90°
• β: 93.024 ± 0.002°
• γ: 90°
• Cell volume: 1474.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.125
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes