Information card for entry 1555323

Structure parameters

• Formula: C20 H16 Cl N3 O6
• Calculated formula: C20 H16 Cl N3 O6
• SMILES: Clc1ccc([C@H]2N[C@H]([C@H](N3C(=O)c4c(C3=O)cccc4)[C@H]2N(=O)=O)C(=O)OC)cc1
• Title of publication: Asymmetric Construction of 3,4-Diamino Pyrrolidines via Chiral N,O-Ligand/Cu(I) Catalyzed 1,3-Dipolar Cycloaddition of Azomethine Ylides with β-Phthalimidonitroethene.
• Authors of publication: He, Fu-Sheng; Zhu, Han; Wang, Zheng; Gao, Ming; Yu, Xingxin; Deng, Wei-Ping
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 4988 - 4991
• a: 6.5669 ± 0.0008 Å
• b: 20.611 ± 0.002 Å
• c: 7.3177 ± 0.0009 Å
• α: 90°
• β: 92.8 ± 0.003°
• γ: 90°
• Cell volume: 989.3 ± 0.2 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: 0.0432
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No