Information card for entry 1504811

Structure parameters

• Formula: C38 H32 Cl2 N O2 P Pd
• Calculated formula: C38 H32 Cl2 N O2 P Pd
• SMILES: [Pd]12([P](c3c(c4c2ccc2ccccc42)c2ccccc2cc3)(c2ccccc2)c2ccccc2)[NH]2[C@H](C(=O)O1)CCC2.ClCCl
• Title of publication: Asymmetric ring-opening reaction of oxabicyclic alkenes with aryl boronic acids catalyzed by P-containing palladacycles.
• Authors of publication: Zhang, Ting-Ke; Mo, Dong-Liang; Dai, Li-Xin; Hou, Xue-Long
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 17
• Pages of publication: 3689 - 3692
• a: 12.221 ± 0.003 Å
• b: 9.025 ± 0.002 Å
• c: 15.552 ± 0.003 Å
• α: 90°
• β: 99.129 ± 0.004°
• γ: 90°
• Cell volume: 1693.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No