Information card for entry 7160922

Structure parameters

• Formula: C34 H36 N4 Ni O3
• Calculated formula: C34 H36 N4 Ni O3
• Title of publication: Synthesis of enantiomerically enriched β-N-amino substituted analogs of the (S)-α-alanine via sequential nucleophilic Michael addition, cross-coupling and [3+2]-cycloaddition reactions on the coordination sphere of a chiral Ni(II) complex of amino acid Schiff bases
• Authors of publication: Khachatryan, Emma A.; Stepanyan, Lala A.; Gevorgyan, Hasmik; Sargsyan, Armen; Hovhannisyan, Anahit; Mkrtchyan, Anna; Malkov, Andrei; Saghyan, Ashot S.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 7.54522 ± 0.00007 Å
• b: 16.10301 ± 0.00015 Å
• c: 24.9287 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3028.86 ± 0.05 ų
• Cell temperature: 100.01 ± 0.14 K
• Ambient diffraction temperature: 100.01 ± 0.14 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: 0.0236
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No