Information card for entry 4120689

Structure parameters

• Formula: C58 H54 Cl2 O2 P2 Pd
• Calculated formula: C58 H54 Cl2 O2 P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P](c2c3OC45Oc6c(C[C@@H]5CCC[C@H]4Cc3ccc2)cccc6[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1C.c1ccccc1C
• 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: 9.2918 ± 0.0008 Å
• b: 20.1508 ± 0.0017 Å
• c: 25.42 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4759.6 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No