Information card for entry 4031847

Structure parameters

• Formula: C33 H31 Br I N3 O8
• Calculated formula: C33 H31 Br I N3 O8
• SMILES: [I+](c1c(cc(cc1C)C)C)c1c(n(c2ccc(Br)cc12)C)C(=O)OCC.[O-]c1ccc(cc1)N(=O)=O.c1cc(N(=O)=O)ccc1O
• Title of publication: Para-Selective Cu-Catalyzed C-H Aryloxylation of Electron-Rich Arenes and Heteroarenes.
• Authors of publication: Sokolovs, Igors; Suna, Edgars
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 371 - 379
• a: 8.7052 ± 0.0001 Å
• b: 12.2035 ± 0.0002 Å
• c: 16.0777 ± 0.0004 Å
• α: 75.2788 ± 0.0007°
• β: 88.3395 ± 0.0007°
• γ: 83.2541 ± 0.0012°
• Cell volume: 1640.49 ± 0.05 ų
• Cell temperature: 183 K
• Ambient diffraction temperature: 183 ± 2 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: 0.043
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No