Information card for entry 4513927

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(c4c(cccc4)c23)C)CN(=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: 7.1807 ± 0.0016 Å
• b: 13.199 ± 0.003 Å
• c: 19.659 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1863.2 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No