Information card for entry 1554737

Structure parameters

• Formula: C36 H39 Cl4 N3 Ni O3
• Calculated formula: C36 H39 Cl4 N3 Ni O3
• SMILES: [Ni]123N(c4c(C(=[N]2[C@H](C(=O)O1)CC1(CCCCC1)C)c1ccccc1)cccc4)C(=O)[C@H]1[N]3(CCC1)Cc1ccccc1.ClC(Cl)(Cl)Cl
• Title of publication: A general synthesis of unnatural α-amino acids by iron-catalysed olefin‒olefin coupling via generated radicals
• Authors of publication: Larionov, Vladimir A.; Stoletova, Nadezhda V.; Kovalev, Vladislav I.; Smol'yakov, Alexander F.; Savel'yeva, Tat'yana F.; Maleev, Victor I.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1094
• a: 11.452 ± 0.0009 Å
• b: 13.8346 ± 0.0012 Å
• c: 22.8016 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3612.5 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No