Information card for entry 4133759

Structure parameters

• Formula: C28 H29 O4.5 P2
• Calculated formula: C28 H29 O4.5 P2
• SMILES: [P@@](=O)(c1ccccc1)(CC[P@@](=O)(c1ccccc1)c1c(OC)cccc1)c1ccccc1OC.O
• Title of publication: P-Chiral Phosphines Enabled by Palladium/Xiao-Phos-Catalyzed Asymmetric P-C Cross-Coupling of Secondary Phosphine Oxides and Aryl Bromides.
• Authors of publication: Dai, Qiang; Li, Wenbo; Li, Zhiming; Zhang, Junliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 51
• Pages of publication: 20556 - 20564
• a: 8.97867 ± 0.00005 Å
• b: 20.51133 ± 0.00008 Å
• c: 13.55182 ± 0.00006 Å
• α: 90°
• β: 91.3811 ± 0.0004°
• γ: 90°
• Cell volume: 2495.04 ± 0.02 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No