Information card for entry 2236972

Structure parameters

• Common name: 12-Ethylsulfinyl-11-(3-fluorophenyl)-4,6,10- trioxatricyclo[7.3.0.0^3,7^]dodeca-1,3(7),8,11-tetraene
• Chemical name: 3-Ethylsulfinyl-2-(3-fluorophenyl)-5,6-methylenedioxy-1-benzofuran
• Formula: C17 H13 F O4 S
• Calculated formula: C17 H13 F O4 S
• SMILES: S(=O)(c1c2cc3OCOc3cc2oc1c1cc(F)ccc1)CC
• Title of publication: 3-Ethylsulfinyl-2-(3-fluorophenyl)-5,6-methylenedioxy-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: 12
• Pages of publication: o3339
• a: 8.8516 ± 0.0002 Å
• b: 21.8221 ± 0.0004 Å
• c: 7.7228 ± 0.0002 Å
• α: 90°
• β: 102.949 ± 0.001°
• γ: 90°
• Cell volume: 1453.8 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes