Information card for entry 7218155

Structure parameters

• Formula: C15 H22 Cl3 N O6 S
• Calculated formula: C15 H22 Cl3 N O6 S
• SMILES: C(CCC)(c1c(cc(cc1OC)OC)OC)NS(=O)(=O)OCC(Cl)(Cl)Cl
• Title of publication: Metal-Free Amidation of Ether sp3 C‒H Bonds with Sulfonamides using PhI(OAc)2
• Authors of publication: Campos, Jesus; Goforth, Sarah K.; Crabtree, Robert H.; Gunnoe, T. Brent
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 10.2017 ± 0.0002 Å
• b: 13.6673 ± 0.0004 Å
• c: 16.8782 ± 0.0014 Å
• α: 90°
• β: 118.8 ± 0.005°
• γ: 90°
• Cell volume: 2062.2 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No