Information card for entry 2218347

Structure parameters

• Chemical name: 5-Ethyl-2-methyl-3-phenylsulfonyl-1-benzofuran
• Formula: C17 H16 O3 S
• Calculated formula: C17 H16 O3 S
• SMILES: S(=O)(=O)(c1c2cc(ccc2oc1C)CC)c1ccccc1
• Title of publication: 5-Ethyl-2-methyl-3-phenylsulfonyl-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: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1016
• a: 8.7009 ± 0.0004 Å
• b: 8.2019 ± 0.0004 Å
• c: 20.682 ± 0.001 Å
• α: 90°
• β: 97.301 ± 0.001°
• γ: 90°
• Cell volume: 1463.98 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes