Information card for entry 1554736

Structure parameters

• Formula: C37 H39 N3 Ni O4
• Calculated formula: C37 H39 N3 Ni O4
• SMILES: [Ni]123[N]([C@H](C(=O)O1)CC(c1ccccc1)(C)C)=C(c1ccccc1N2C(=O)[C@H]1[N]3(CCC1)Cc1ccccc1)c1ccccc1.O
• 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: 9.846 ± 0.0004 Å
• b: 12.0451 ± 0.0005 Å
• c: 14.2648 ± 0.0006 Å
• α: 90°
• β: 110.181 ± 0.001°
• γ: 90°
• Cell volume: 1587.89 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No