Information card for entry 2210509

Structure parameters

• Chemical name: 2-Methyl-3-methylsulfinyl-5-phenyl-1-benzofuran
• Formula: C16 H14 O2 S
• Calculated formula: C16 H14 O2 S
• SMILES: S(=O)(c1c2cc(ccc2oc1C)c1ccccc1)C
• Title of publication: 2-Methyl-3-methylsulfinyl-5-phenyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Hee Kyung; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4480 - o4481
• a: 13.378 ± 0.001 Å
• b: 7.8668 ± 0.0006 Å
• c: 24.931 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2623.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes