Information card for entry 4024289

Structure parameters

• Formula: C21 H26 N2 O4
• Calculated formula: C21 H26 N2 O4
• SMILES: O1[C@@H]2C(=N[C@@H](C1=O)[C@@H](CN(=O)=O)c1ccccc1C)[C@H]1CC[C@@]2(C1(C)C)C
• Title of publication: Diastereoselective Synthesis of β-Substituted-α,γ-Diaminobutyric Acids and Pyrrolidines Containing Multichiral Centers
• Authors of publication: Yan Huang; Qiong Li; Tian-Liang Liu; Peng-Fei Xu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1252 - 1258
• a: 7.2892 ± 0.0011 Å
• b: 12.2674 ± 0.0019 Å
• c: 22.715 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2031.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0714
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No