Information card for entry 2233562

Structure parameters

• Chemical name: 2-(4-Fluorophenyl)-5,6-methylenedioxy-3-phenylsulfinyl-1-benzofuran monohydrate
• Formula: C21 H15 F O5 S
• Calculated formula: C21 H15 F O5 S
• SMILES: S(=O)(c1c2cc3OCOc3cc2oc1c1ccc(F)cc1)c1ccccc1.O
• Title of publication: 2-(4-Fluorophenyl)-5,6-methylenedioxy-3-phenylsulfinyl-1-benzofuran monohydrate
• Authors of publication: Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o375
• a: 8.2485 ± 0.0002 Å
• b: 33.5624 ± 0.0009 Å
• c: 6.1854 ± 0.0002 Å
• α: 90°
• β: 93.001 ± 0.002°
• γ: 90°
• Cell volume: 1710.01 ± 0.08 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: 0.0589
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1199
• 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