Information card for entry 4104449

Structure parameters

• Formula: C35 H37 Cl2 N3 Ni O4
• Calculated formula: C34 H33 Cl2 N3 Ni O3
• SMILES: [Ni]123N(C(=O)C([NH]2[C@@H](c2ccccc2)C)(C)C)c2ccccc2C(=[N]3[C@H](c2ccccc2)C(=O)O1)c1ccccc1.ClCCl
• Title of publication: Resolution/Deracemization of Chiral α-Amino Acids Using Resolving Reagents with Flexible Stereogenic Centers
• Authors of publication: Vadim A. Soloshonok; Trevor K. Ellis; Hisanori Ueki; Taizo Ono
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7208 - 7209
• a: 23.999 ± 0.004 Å
• b: 8.8743 ± 0.0016 Å
• c: 18.269 ± 0.003 Å
• α: 90°
• β: 121.612 ± 0.005°
• γ: 90°
• Cell volume: 3313.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No