Information card for entry 4023832

Structure parameters

• Formula: C39 H40 N4 Ni O5
• Calculated formula: C39 H40 N4 Ni O5
• SMILES: [Ni]123N(c4c(C(=[N]2[C@@H](C(=O)O1)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1)cccc4)C(=O)[C@@H]1[N]3(CCC1)Cc1ccccc1
• Title of publication: Highly Enantio- and Diastereoselective Mannich Reactions of Chiral Ni(II) Glycinates with Amino Sulfones. Efficient Asymmetric Synthesis of Aromatic α,β-Diamino Acids
• Authors of publication: Jiang Wang; Ting Shi; Guanghui Deng; Hualiang Jiang; Hong Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8563 - 8570
• a: 12.9727 ± 0.0015 Å
• b: 8.4486 ± 0.001 Å
• c: 16.2114 ± 0.0019 Å
• α: 90°
• β: 94.171 ± 0.003°
• γ: 90°
• Cell volume: 1772.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2291
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No