Information card for entry 4023710

Structure parameters

• Formula: C34 H30 N O P
• Calculated formula: C34 H30 N O P
• SMILES: P(c1c2CCc3cc(c(CCc(c1)cc2)cc3)C(O)c1ncccc1)(c1ccccc1)c1ccccc1
• Title of publication: [2.2]Paracyclophane-Derived Chiral P,N-Ligands: Design, Synthesis, and Application in Palladium-Catalyzed Asymmetric Allylic Alkylation
• Authors of publication: Biao Jiang; Yang Lei; Xiao-Long Zhao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7833 - 7836
• a: 8.9716 ± 0.0009 Å
• b: 12.957 ± 0.0013 Å
• c: 13.0562 ± 0.0013 Å
• α: 63.367 ± 0.002°
• β: 77.471 ± 0.002°
• γ: 82.101 ± 0.002°
• Cell volume: 1323 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No