Information card for entry 2226114

Structure parameters

• Chemical name: 3-Ethylsulfinyl-2-(4-fluorophenyl)-5,6-methylenedioxy-1-benzofuran
• Formula: C17 H13 F O4 S
• Calculated formula: C17 H13 F O4 S
• SMILES: S(=O)(c1c2cc3OCOc3cc2oc1c1ccc(F)cc1)CC
• Title of publication: 3-Ethylsulfinyl-2-(4-fluorophenyl)-5,6-methylenedioxy-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: 6
• Pages of publication: o1296
• a: 7.1081 ± 0.0009 Å
• b: 9.631 ± 0.001 Å
• c: 10.708 ± 0.001 Å
• α: 93.201 ± 0.002°
• β: 95.51 ± 0.002°
• γ: 105.423 ± 0.002°
• Cell volume: 700.85 ± 0.13 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: 0.0376
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes