Information card for entry 4513926

Structure parameters

• Formula: C21 H20 Cl N3 O4
• Calculated formula: C21 H20 Cl N3 O4
• SMILES: Clc1ccc([C@@H]2N[C@@H]([C@H](c3n(c4ccccc4c3)C)[C@H]2N(=O)=O)C(=O)OC)cc1
• Title of publication: Cu(I)-Catalyzed Chemoselective and Stereoselective [3 + 3] Cycloaddition of Azomethine Ylides with 2-Indolylnitroethylenes: Facile Access to Highly Substituted Tetrahydro-γ-Carbolines
• Authors of publication: Yang, Wu-Lin; Li, Chun-Yan; Qin, Wen-Jing; Tang, Fei-Fei; Yu, Xingxin; Deng, Wei-Ping
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 5685
• a: 9.48 ± 0.004 Å
• b: 5.679 ± 0.002 Å
• c: 19.061 ± 0.007 Å
• α: 90°
• β: 100.77 ± 0.009°
• γ: 90°
• Cell volume: 1008.1 ± 0.7 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: 0.1213
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2099
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No