Information card for entry 7116411

Structure parameters

• Formula: C36 H34 N4 Ni O5
• Calculated formula: C36 H34 N4 Ni O5
• SMILES: [Ni]123N(c4c(C(=[N]2[C@@H](C(=O)O1)[C@@H]1NC(=O)c2c1cccc2)c1ccccc1)cccc4)C(=O)[C@@H]1[N]3(CCC1)Cc1ccccc1.OC.[Ni]123N(c4c(C(=[N]2[C@H](C(=O)O1)[C@H]1NC(=O)c2c1cccc2)c1ccccc1)cccc4)C(=O)[C@H]1[N]3(CCC1)Cc1ccccc1.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: 11.0249 ± 0.0008 Å
• b: 18.09 ± 0.0014 Å
• c: 15.8569 ± 0.0011 Å
• α: 90°
• β: 91.288 ± 0.002°
• γ: 90°
• Cell volume: 3161.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No