Information card for entry 7060168

Structure parameters

• Common name: tricyclic compounds containing trihydro-quinoline
• Chemical name: tricyclic compounds containing trihydro-quinoline
• Formula: C28 H18 Cl3 F3 N2 O4
• Calculated formula: C28 H18 Cl3 F3 N2 O4
• SMILES: Clc1ccc2N([C@@H]([C@@H]3[C@@H](c2c1)[C@@H](N(=O)=O)[C@@H](C(=C3)C=O)c1c(Cl)cccc1)c1c(Cl)cccc1)C(=O)C(F)(F)F
• Title of publication: One-pot asymmetric synthesis of a hexahydrophenanthridine scaffold containing five stereocenters via an organocatalytic quadruple-cascade reaction
• Authors of publication: Zhang, Xiao-Long; Feng, Kai-Xiang; Hu, Jian-Liang; Shen, Qiao-Yu; Huang, Wang-Sheng; Xia, Ai-Bao; Li, Chen; Xu, Dan-Qian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1168 - 1171
• a: 8.3488 ± 0.0009 Å
• b: 10.4603 ± 0.0011 Å
• c: 29.766 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2599.5 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No