Information card for entry 7158999

Structure parameters

• Formula: C45.5 H37.5 Cl1.5 F3 N4 Ni O4
• Calculated formula: C45.5 H37.5 Cl1.5 F3 N4 Ni O4
• SMILES: [Ni]123N(c4ccccc4C(=[N]2[C@@](Cc2ccc(cc2)C(F)(F)F)(C(=O)O1)Cc1c2ccccc2c(=O)[nH]c1)c1ccccc1)C(=O)[C@H]1[N]3(Cc2ccccc2)CCC1.ClC(Cl)Cl
• Title of publication: An asymmetric metal-templated route to amino acids with an isoquinolone core via a Rh(iii)-catalyzed coupling of aryl hydroxamates with chiral propargylglycine Ni(ii) complexes
• Authors of publication: Arsenov, Mikhail A.; Stoletova, Nadezhda V.; Savel'yeva, Tat'yana F.; Smol'yakov, Alexander F.; Maleev, Victor I.; Loginov, Dmitry A.; Larionov, Vladimir A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 15.529 ± 0.002 Å
• b: 19.627 ± 0.003 Å
• c: 31.278 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9533 ± 2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• 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: 0.1194
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2545
• Weighted residual factors for all reflections included in the refinement: 0.2693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No