Information card for entry 7158711

Structure parameters

• Formula: C37 H35 N3 Ni O4
• Calculated formula: C37 H35 N3 Ni O4
• SMILES: [Ni]123[N](=C(c4c(N3C(=O)[C@H]3[N]2(Cc2ccccc2)CCC3)cccc4)c2ccccc2)[C@H](C(=O)O1)C/C=C(CO)/c1ccccc1
• Title of publication: Highly diastereo- and enantioselective synthesis of multisubstituted allylic amino acid derivatives by allylic alkylation of a chiral glycine-based nickel complex and vinylethylene carbonates.
• Authors of publication: Yu, Chao; Yu, Yuyan; Sun, Longwu; Li, Xinzhi; Liu, Zhigang; Ke, Miaolin; Chen, Fener
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 24
• Pages of publication: 4894 - 4899
• a: 10.3298 ± 0.0004 Å
• b: 13.1904 ± 0.0004 Å
• c: 22.5489 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3072.38 ± 0.17 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• 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: 0.028
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No