Information card for entry 4033360

Structure parameters

• Formula: C25 H20 Cl2 N2 O3
• Calculated formula: C25 H20 Cl2 N2 O3
• SMILES: c1(ccc(cc1)[C@@H]1CC(=O)C[C@@H]2[C@]1([C@@H](c1ccc(cc1)Cl)Nc1c2cccc1)N(=O)=O)Cl.c1(ccc(cc1)[C@H]1CC(=O)C[C@H]2[C@@]1([C@H](c1ccc(cc1)Cl)Nc1c2cccc1)N(=O)=O)Cl
• Title of publication: Triple Nucleophilic Attack of Nitromethane on (2-Iminoaryl)divinyl Ketones: A Domino Synthetic Strategy for Hexahydrophenanthridinones.
• Authors of publication: Feng, Chengjie; Li, Yifei; Xu, Qi; Pan, Ling; Liu, Qun; Xu, Xianxiu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1232 - 1240
• a: 11.7312 ± 0.0003 Å
• b: 13.2225 ± 0.0004 Å
• c: 14.0726 ± 0.0004 Å
• α: 90°
• β: 98.412 ± 0.001°
• γ: 90°
• Cell volume: 2159.4 ± 0.11 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No