Information card for entry 7116410

Structure parameters

• Formula: C37 H38 N4 Ni O6
• Calculated formula: C37 H38 N4 Ni O6
• SMILES: [Ni]123[N]([C@@H](C(=O)O1)[C@H]1NC(=O)c4c1cccc4)=C(c1ccccc1N2C(=O)[C@H]1[N]3(CCC1)Cc1ccccc1)c1ccccc1.OC.OC
• Title of publication: Asymmetric synthesis of alpha-(1-oxoisoindolin-3-yl)glycine: synthetic and mechanistic challenges
• Authors of publication: Tingting Li; Shengbin Zhou; Jiang Wang; Jose Luis Acena; Vadim A. Soloshonok; Hong Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1624
• a: 8.2226 ± 0.0005 Å
• b: 39.325 ± 0.002 Å
• c: 10.4346 ± 0.0007 Å
• α: 90°
• β: 91.494 ± 0.001°
• γ: 90°
• Cell volume: 3372.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0541
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No