Information card for entry 4120687

Structure parameters

• Formula: C44 H38 O2 P2
• Calculated formula: C44 H38 O2 P2
• SMILES: P(c1c2OC34Oc5c(C[C@@H]4CCC[C@H]3Cc2ccc1)cccc5P(c1ccccc1)c1ccccc1)(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: 7.5337 ± 0.0013 Å
• b: 17.205 ± 0.003 Å
• c: 27.444 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3557.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No