Information card for entry 2225305

Structure parameters

• Chemical name: 2-(4-Fluorophenyl)-5,6-methylenedioxy-3-methylsulfinyl-1-benzofuran
• Formula: C16 H11 F O4 S
• Calculated formula: C16 H11 F O4 S
• SMILES: S(=O)(c1c2cc3OCOc3cc2oc1c1ccc(F)cc1)C
• Title of publication: 2-(4-Fluorophenyl)-5,6-methylenedioxy-3-methylsulfinyl-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: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o605
• a: 8.0283 ± 0.0007 Å
• b: 8.4072 ± 0.0007 Å
• c: 10.6611 ± 0.0009 Å
• α: 85.735 ± 0.001°
• β: 86.319 ± 0.001°
• γ: 68.11 ± 0.001°
• Cell volume: 665.33 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes