Information card for entry 7704532

Structure parameters

• Chemical name: ((1R,2S)-1-(((E)-(2-((((S)-1-Benzyl-2-pyrrolidinyl)carbonyl)amino)-phenyl)-(phenyl)methylidene)amine)-2-(methoxycarbonyl)cyclopropanecarboxylato-N,N',N'',O)-nickel(ii)
• Formula: C31 H29 N3 Ni O5
• Calculated formula: C31 H29 N3 Ni O5
• SMILES: [Ni]123N(c4c(C(=[N]2[C@@]2(C(=O)O1)[C@H](C2)C(=O)OC)c1ccccc1)cccc4)C(=O)[C@H]1[N]3(CCC1)Cc1ccccc1
• Title of publication: Solvent-triggered stereoselectivity of α,α-cyclopropanation of amino acids in the Ni(ii) chiral coordination environment.
• Authors of publication: Levitskiy, Oleg A.; Aglamazova, Olga I.; Grishin, Yuri K.; Paseshnichenko, Ksenia A.; Soloshonok, Vadim A.; Moriwaki, Hiroki; Magdesieva, Tatiana V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 25
• Pages of publication: 8636 - 8644
• a: 8.5849 ± 0.0002 Å
• b: 10.7515 ± 0.0002 Å
• c: 29.4255 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2715.99 ± 0.09 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No