Information card for entry 2234604

Structure parameters

• Chemical name: 2,5-Dimethyl-3-(4-methylphenylsulfinyl)-1-benzofuran
• Formula: C17 H16 O2 S
• Calculated formula: C17 H16 O2 S
• SMILES: S(=O)(c1c2cc(ccc2oc1C)C)c1ccc(cc1)C
• Title of publication: 2,5-Dimethyl-3-(4-methylphenylsulfinyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1410
• a: 13.072 ± 0.002 Å
• b: 6.179 ± 0.0011 Å
• c: 17.979 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1452.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes