Information card for entry 4128548

Structure parameters

• Formula: C28 H25 N3 Ni O2 S
• Calculated formula: C28 H25 N3 Ni O2 S
• SMILES: [Ni]12([n]3cccc4c3c3[n]1cccc3cc4)N(S(=O)(=O)c1ccc(cc1)C)C(C2)Cc1ccccc1
• Title of publication: Carbon Isotope Labeling Strategy for β-Amino Acid Derivatives via Carbonylation of Azanickellacycles.
• Authors of publication: Ravn, Anne K.; Vilstrup, Maria B. T.; Noerby, Peter; Nielsen, Dennis U.; Daasbjerg, Kim; Skrydstrup, Troels
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 30
• Pages of publication: 11821 - 11826
• a: 7.2268 ± 0.0011 Å
• b: 33.721 ± 0.005 Å
• c: 9.7279 ± 0.0015 Å
• α: 90°
• β: 96.327 ± 0.003°
• γ: 90°
• Cell volume: 2356.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No