Information card for entry 4104450

Structure parameters

• Formula: C30 H32 N4 Ni O3
• Calculated formula: C28 H29 N3 Ni O3
• SMILES: [Ni]123N(C(=O)C([NH]2[C@@H](c2ccccc2)C)(C)C)c2ccccc2C(=[N]3[C@@H](C)C(=O)O1)c1ccccc1
• 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: 9.8982 ± 0.0012 Å
• b: 12.9223 ± 0.0016 Å
• c: 21.547 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2756 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0233
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No