Information card for entry 4120686

Structure parameters

• Formula: C59 H55 Cl O2 P2 Pd
• Calculated formula: C59 H55 Cl O2 P2 Pd
• SMILES: [Pd]12([P](c3c4O[C@]56Oc7c(C[C@@H]6CCC[C@H]5Cc4ccc3)cccc7[P]([CH]1=[CH]2C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Cl.c1ccccc1.c1ccccc1
• Title of publication: Spiroketal-based diphosphine ligands in pd-catalyzed asymmetric allylic amination of morita-baylis-hillman adducts: exceptionally high efficiency and new mechanism.
• Authors of publication: Wang, Xiaoming; Guo, Peihua; Han, Zhaobin; Wang, Xubin; Wang, Zheng; Ding, Kuiling
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 1
• Pages of publication: 405 - 411
• a: 9.7484 ± 0.0007 Å
• b: 19.9815 ± 0.0015 Å
• c: 25.907 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5046.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0349
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No