Information card for entry 1560206

Structure parameters

• Formula: C49 H78 F9 N4 O17 S3 Yb
• Calculated formula: C49 H78 F9 N4 O17 S3 Yb
• SMILES: [Yb]123([O]=N4(CCCN5(=[O]2)[C@H]2CCC[C@H]2C[C@H]5C(=[O]3)Nc2c(cccc2CC)CC)[C@H]2CCC[C@H]2C[C@H]4C(=[O]1)Nc1c(cccc1CC)CC)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([OH]C)[OH]C.S(=O)(=O)([O-])C(F)(F)F.OC.O(CC)CC
• Title of publication: Chiral Lewis acid-bonded picolinaldehyde enables enantiodivergent carbonyl catalysis in the Mannich/condensation reaction of glycine ester
• Authors of publication: Zhong, Xia; Zhong, Ziwei; Wu, Zhikun; Ye, Zhen; Feng, Yuxiang; Dong, Shunxi; Liu, Xiaohua; Peng, Qian; Feng, Xiaoming
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4353 - 4360
• a: 11.9789 ± 0.0005 Å
• b: 20.7474 ± 0.0009 Å
• c: 12.9099 ± 0.0005 Å
• α: 90°
• β: 106.293 ± 0.001°
• γ: 90°
• Cell volume: 3079.7 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0218
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No