Information card for entry 4123314

Structure parameters

• Formula: C28 H21 F4 N2 O3 P
• Calculated formula: C28 H21 F4 N2 O3 P
• SMILES: [P@@](=O)(c1cccc(c1)OC)(c1cc(ccc1c1ccc(cc1)C)OC)Nc1c(c(c(c(c1F)F)C#N)F)F
• Title of publication: Pd(II)-Catalyzed Enantioselective Synthesis of P-Stereogenic Phosphinamides via Desymmetric C-H Arylation.
• Authors of publication: Du, Zhi-Jun; Guan, Jing; Wu, Guo-Jie; Xu, Peng; Gao, Lian-Xun; Han, Fu-She
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 632 - 635
• a: 10.0503 ± 0.0002 Å
• b: 13.3666 ± 0.0003 Å
• c: 18.3455 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2464.5 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No