Information card for entry 4035025

Structure parameters

• Formula: C36 H32 Cl3 N3 Ni O3
• Calculated formula: C36 H32 Cl3 N3 Ni O3
• SMILES: [Ni]123N(c4c(C(=[N]2C[C@@H](C(=O)O1)Cc1ccccc1)c1ccccc1)cc(Cl)cc4)C(=O)[C@]1([N]3(CCC1)Cc1ccc(Cl)c(Cl)c1)C
• 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: 13.976 ± 0.007 Å
• b: 8.894 ± 0.004 Å
• c: 16.293 ± 0.008 Å
• α: 90°
• β: 104.977 ± 0.009°
• γ: 90°
• Cell volume: 1956.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1605
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No