Information card for entry 4128549

Structure parameters

• Formula: C29 H25 N3 Ni O3 S
• Calculated formula: C29 H25 N3 Ni O3 S
• SMILES: [Ni]12([n]3c4c5[n]1cccc5ccc4ccc3)N(S(=O)(=O)c1ccc(cc1)C)C(Cc1ccccc1)CC2=O
• 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: 10.6334 ± 0.0008 Å
• b: 10.7865 ± 0.0008 Å
• c: 11.1203 ± 0.0008 Å
• α: 84.176 ± 0.003°
• β: 83.985 ± 0.003°
• γ: 71.067 ± 0.003°
• Cell volume: 1196.73 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No