Information card for entry 1540532

Structure parameters

• Formula: C47 H65 N O5
• Calculated formula: C47 H65 N O5
• SMILES: C12=C([C@]3([C@H](CC2)C(C(=N\OC)\CC3)(Cc2ccc(C(=O)OC)cc2)Cc2ccc(cc2)C(=O)OC)C)CC[C@@]2([C@@]1(CC[C@H]2[C@@H](C)CCCC(C)C)C)C
• Title of publication: β-Arylation of oxime ethers using diaryliodonium salts through activation of inert C(sp3)‒H bonds using a palladium catalyst
• Authors of publication: Peng, Jing; Chen, Chao; Xi, Chanjuan
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1383
• a: 35.188 ± 0.007 Å
• b: 7.4837 ± 0.0015 Å
• c: 16.526 ± 0.003 Å
• α: 90°
• β: 98.87 ± 0.03°
• γ: 90°
• Cell volume: 4299.9 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2153
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No