Information card for entry 1562757

Structure parameters

• Formula: C31 H33 N3 Ni O3
• Calculated formula: C31 H33 N3 Ni O3
• SMILES: [Ni]123[N]([C@H](C(=O)O1)CC(C)C)=C(c1ccccc1N2C(=O)[C@H]1[N]3(CCC1)Cc1ccccc1)c1ccccc1
• Title of publication: A general asymmetric synthesis of artificial aliphatic and perfluoroalkylated α-amino acids by Luche's cross-electrophile coupling reaction.
• Authors of publication: Gugkaeva, Zalina T.; Smol'yakov, Alexander F.; Maleev, Victor I.; Larionov, Vladimir A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 24
• Pages of publication: 5327 - 5332
• a: 10.1084 ± 0.0004 Å
• b: 12.8143 ± 0.0005 Å
• c: 21.4068 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2772.87 ± 0.19 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0314
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No