Information card for entry 7155651

Structure parameters

• Formula: C24 H17 Cl F3 N3 O7 S
• Calculated formula: C24 H17 Cl F3 N3 O7 S
• SMILES: Clc1cc2N(S(=O)(=O)c3ccc(N(=O)=O)cc3)[C@H]([C@H](N(=O)=O)[C@H](c2cc1)CC(=O)c1ccccc1)C(F)(F)F
• Title of publication: Asymmetric Synthesis of CF3-Containing Tetrahydroquinoline via Thiourea-Catalyzed Cascade Reaction
• Authors of publication: Zhu, Yuanyuan; Li, Boyu; Wang, Cui; Dong, Zhenghao; Zhong, Xiaoling; Wang, Kairong; Yan, Wenjin; Wang, Rui
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.6118 ± 0.0005 Å
• b: 9.9839 ± 0.0005 Å
• c: 26.2874 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2522.6 ± 0.2 ų
• Cell temperature: 293 ± 0.1 K
• Ambient diffraction temperature: 293 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No