Information card for entry 2233709

Structure parameters

• Chemical name: 5-Fluoro-2-methyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Formula: C16 H13 F O3 S
• Calculated formula: C16 H13 F O3 S
• SMILES: S(=O)(=O)(c1c2cc(F)ccc2oc1C)c1ccc(cc1)C
• Title of publication: 5-Fluoro-2-methyl-3-(4-methylphenylsulfonyl)-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: 2
• Pages of publication: o455
• a: 9.9429 ± 0.0006 Å
• b: 19.7506 ± 0.0011 Å
• c: 7.3696 ± 0.0004 Å
• α: 90°
• β: 104.422 ± 0.002°
• γ: 90°
• Cell volume: 1401.62 ± 0.14 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: 0.0578
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes