Information card for entry 4030398

Structure parameters

• Formula: C18 H14 Br N O3 S
• Calculated formula: C18 H14 Br N O3 S
• SMILES: Brc1ccc(S(=O)(=O)c2c(Oc3ncccc3)cc(cc2)C)cc1
• 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: 16.205 ± 0.003 Å
• b: 7.345 ± 0.002 Å
• c: 14.907 ± 0.002 Å
• α: 90°
• β: 107.902 ± 0.003°
• γ: 90°
• Cell volume: 1688.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No