Information card for entry 7218153

Structure parameters

• Formula: C10 H12 Cl N O3 S
• Calculated formula: C10 H12 Cl N O3 S
• SMILES: S(=O)(=O)(c1ccc(Cl)cc1)NC1OCCC1
• 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: 7.9569 ± 0.0005 Å
• b: 10.2188 ± 0.0004 Å
• c: 14.1417 ± 0.001 Å
• α: 90°
• β: 97.438 ± 0.007°
• γ: 90°
• Cell volume: 1140.19 ± 0.12 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: 0.0731
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No