Information card for entry 1506505

Structure parameters

• Formula: C21 H28 Cl N3 O6
• Calculated formula: C21 H28 Cl N3 O6
• SMILES: Clc1ccc([C@@](N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C(=O)OCC)C#N)cc1
• Title of publication: Highly enantioselective amination of alpha-substituted alpha-cyanoacetates with chiral catalysts accessible from both quinine and quinidine.
• Authors of publication: Liu, Xiaofeng; Li, Hongming; Deng, Li
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 167 - 169
• a: 6.8995 ± 0.0011 Å
• b: 16.674 ± 0.003 Å
• c: 21.421 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2464.3 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.0436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No