Information card for entry 4114269

Structure parameters

• Chemical name: glycine and pyridine-2-carboxylic acid(2-benzoyl-phenyl)-amide
• Formula: C21 H15 N3 Ni O3
• Calculated formula: C21 H15 N3 Ni O3
• SMILES: [Ni]123N(C(=O)c4[n]2cccc4)c2c(cccc2)C(=[N]3CC(=O)O1)c1ccccc1
• Title of publication: Synthesis of α-Amino Acids via Asymmetric Phase Transfer-Catalyzed Alkylation of Achiral Nickel(II) Complexes of Glycine-Derived Schiff Bases
• Authors of publication: Yuri N. Belokon; Natalia B. Bespalova; Tatiana D. Churkina; Ivana Císařová; Marina G. Ezernitskaya; Syuzanna R. Harutyunyan; Radim Hrdina; Henri B. Kagan; Pavel Kočovský; Konstantin A. Kochetkov; Oleg V. Larionov; Konstantin A. Lyssenko; Michael North; Miroslav Polášek; Alexander S. Peregudov; Vladimir V. Prisyazhnyuk; Štěpán Vyskočil
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12860 - 12871
• a: 12.783 ± 0.003 Å
• b: 18.55 ± 0.004 Å
• c: 7.2338 ± 0.0014 Å
• α: 90°
• β: 101.687 ± 0.005°
• γ: 90°
• Cell volume: 1679.8 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No