Information card for entry 2218800

Structure parameters

• Chemical name: 5-Isopropyl-2-methyl-3-phenylsulfonyl-1-benzofuran
• Formula: C18 H18 O3 S
• Calculated formula: C18 H18 O3 S
• SMILES: S(=O)(=O)(c1c2cc(ccc2oc1C)C(C)C)c1ccccc1
• Title of publication: 5-Isopropyl-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: 7
• Pages of publication: o1257
• a: 10.736 ± 0.001 Å
• b: 13.024 ± 0.001 Å
• c: 11.729 ± 0.001 Å
• α: 90°
• β: 99.655 ± 0.002°
• γ: 90°
• Cell volume: 1616.8 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes