Information card for entry 4035026

Structure parameters

• Formula: C36 H32 Cl3 N3 Ni O3
• Calculated formula: C36 H32 Cl3 N3 Ni O3
• SMILES: [Ni]123[N](C[C@H](C(=O)O3)Cc3ccccc3)=C(c3cc(Cl)ccc3N1C(=O)[C@]1([N]2(CCC1)Cc1ccc(Cl)c(Cl)c1)C)c1ccccc1
• Title of publication: Chemical Resolution of C, N-Unprotected α-Substituted β-Amino Acids Using Stable and Recyclable Proline-Derived Chiral Ligands.
• Authors of publication: Wang, Shuni; Nian, Yong; Zhou, Shengbin; Wang, Jiang; Liu, Hong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9870 - 9878
• a: 11.104 ± 0.006 Å
• b: 9.016 ± 0.005 Å
• c: 16.057 ± 0.008 Å
• α: 90°
• β: 92.807 ± 0.01°
• γ: 90°
• Cell volume: 1605.6 ± 1.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No