Information card for entry 4031315

Structure parameters

• Formula: C18 H22 N2 O3 S
• Calculated formula: C18 H22 N2 O3 S
• SMILES: S(=O)(=O)(Nc1ccccc1C=N(=O)C(C)(C)C)c1ccc(cc1)C
• Title of publication: Iridium-Catalyzed Direct C-H Sulfamidation of Aryl Nitrones with Sulfonyl Azides at Room Temperature.
• Authors of publication: Pi, Chao; Cui, Xiuling; Wu, Yangjie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7333 - 7339
• a: 10.1197 ± 0.0003 Å
• b: 10.3678 ± 0.0003 Å
• c: 17.2578 ± 0.0005 Å
• α: 90°
• β: 102.59 ± 0.003°
• γ: 90°
• Cell volume: 1767.13 ± 0.09 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No