Information card for entry 4126734

Structure parameters

• Formula: C29 H30 Fe N O P
• Calculated formula: C29 H30 Fe N O P
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[c]6([c]12C1=N[C@@H](CO1)C(C)(C)C)P(c1ccccc1)c1ccccc1
• Title of publication: Enantioselective Palladium-Catalyzed Intramolecular α-Arylative Desymmetrization of 1,3-Diketones.
• Authors of publication: Zhu, Chendan; Wang, Dingyi; Zhao, Yue; Sun, Wei-Yin; Shi, Zhuangzhi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 19.558 ± 0.004 Å
• b: 7.9565 ± 0.0016 Å
• c: 17.993 ± 0.003 Å
• α: 90°
• β: 95.842 ± 0.005°
• γ: 90°
• Cell volume: 2785.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No