Information card for entry 4025282

Structure parameters

• Formula: C36 H27 N5 Ni O7
• Calculated formula: C36 H27 N5 Ni O7
• SMILES: [Ni]123OC(=O)C(C=[N]3C(c3c(N1C(=O)c1[n]2cccc1)cccc3)c1ccccc1)(Cc1ccc(N(=O)=O)cc1)Cc1ccc(N(=O)=O)cc1
• Title of publication: Efficient Synthesis of Symmetrical α,α-Disubstituted β-Amino Acids and α,α-Disubstituted Aldehydes via Dialkylation of Nucleophilic β-Alanine Equivalent
• Authors of publication: Daizong Lin; Guanghui Deng; Jiang Wang; Xiao Ding; Hualiang Jiang; Hong Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1717 - 1722
• a: 17.273 ± 0.002 Å
• b: 11.4009 ± 0.0015 Å
• c: 17.635 ± 0.002 Å
• α: 90°
• β: 110.978 ± 0.003°
• γ: 90°
• Cell volume: 3242.6 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No