Information card for entry 4030397

Structure parameters

• Formula: C22 H17 N O3 S
• Calculated formula: C22 H17 N O3 S
• SMILES: S(=O)(=O)(c1c2c(cccc2)ccc1Oc1ncccc1)c1ccc(cc1)C
• Title of publication: Palladium-Catalyzed ortho-Sulfonylation of 2-Aryloxypyridines and Subsequent Formation of ortho-Sulfonylated Phenols.
• Authors of publication: Xu, Yinfeng; Liu, Ping; Li, Shun-Li; Sun, Peipei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 1269 - 1274
• a: 8.799 ± 0.002 Å
• b: 9.982 ± 0.003 Å
• c: 10.691 ± 0.003 Å
• α: 82.958 ± 0.003°
• β: 78.274 ± 0.003°
• γ: 87.522 ± 0.004°
• Cell volume: 912.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No