Information card for entry 1552181

Structure parameters

• Formula: C17 H18 F3 N2 O9 S2
• Calculated formula: C17 H18 F3 N2 O9 S2
• SMILES: S(=O)(=O)(NC(=O)C)c1c(cc(c2sccn2)cc1OC(F)(F)F)C(C(=O)OC)C(=O)OC.O
• Title of publication: Switching the site-selectivity of C‒H activation in aryl sulfonamides containing strongly coordinating N-heterocycles
• Authors of publication: Dong, Yi; Zhang, Xuepeng; Chen, Jiajing; Zou, Wenxing; Lin, Songwen; Xu, Heng
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.3787 ± 0.0004 Å
• b: 10.6208 ± 0.0005 Å
• c: 11.4671 ± 0.0006 Å
• α: 85.869 ± 0.004°
• β: 72.343 ± 0.004°
• γ: 71.018 ± 0.004°
• Cell volume: 1028.78 ± 0.09 ų
• Cell temperature: 109.5 ± 0.5 K
• Ambient diffraction temperature: 109.5 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No