Information card for entry 4513933

Structure parameters

• Formula: C28 H24 Cl3 N3 O7 S
• Calculated formula: C28 H24 Cl3 N3 O7 S
• SMILES: c12c(cccc1cc1Cn3c(=O)c4COC(=O)[C@@](c4cc3c1n2=O)(CC)O)NS(=O)(=O)c1ccc(C)cc1.C(Cl)(Cl)Cl
• Title of publication: Chelation-Assisted Rhodium-Catalyzed Direct Amidation with Amidobenziodoxolones: C(sp2)‒H, C(sp3)‒H, and Late-Stage Functionalizations
• Authors of publication: Hu, Xu-Hong; Yang, Xiao-Fei; Loh, Teck-Peng
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 5930
• a: 9.8739 ± 0.001 Å
• b: 10.6233 ± 0.0011 Å
• c: 13.8412 ± 0.0013 Å
• α: 86.937 ± 0.003°
• β: 77.911 ± 0.003°
• γ: 89.004 ± 0.003°
• Cell volume: 1417.6 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1217
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No