Information card for entry 4104454

Structure parameters

• Formula: C29 H31 N3 Ni O3
• Calculated formula: C29 H31 N3 Ni O3
• SMILES: [Ni]123[N](=C(c4c(N3C(=O)C([NH]2[C@@H](c2ccccc2)C)(C)C)cccc4)c2ccccc2)[C@@H](CC)C(=O)O1
• 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: 10.453 ± 0.002 Å
• b: 9.1137 ± 0.0016 Å
• c: 13.473 ± 0.002 Å
• α: 90°
• β: 97.062 ± 0.005°
• γ: 90°
• Cell volume: 1273.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0283
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No