Information card for entry 4132743

Structure parameters

• Formula: C62 H68 I O5 P
• Calculated formula: C62 H68 I O5 P
• SMILES: [I+](c1ccccc1)c1ccccc1.P1(=O)(Oc2c(c3c(O1)c(cc1c3cccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccccc1cc2c1c(C(C)C)cc(cc1C(C)C)C(C)C)[O-].O
• Title of publication: Chiral Diaryliodonium Phosphate Enables Light Driven Diastereoselective α-C(sp³)-H Acetalization.
• Authors of publication: Ye, Baihua; Zhao, Jie; Zhao, Ke; McKenna, Jeffrey M.; Toste, F. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 26
• Pages of publication: 8350 - 8356
• a: 26.5441 ± 0.0018 Å
• b: 26.5441 ± 0.0018 Å
• c: 22.7499 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16029.3 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2621
• Weighted residual factors for all reflections included in the refinement: 0.277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No