Information card for entry 7129714

Structure parameters

• Formula: C39 H32 Cl3 N O6 S
• Calculated formula: C39 H32 Cl3 N O6 S
• SMILES: S(=O)(=O)(N1[C@@H]([C@]2(c3c(OC2=O)cccc3)[C@H](CC(=O)c2c(OC)cccc2)c2c1cccc2)c1ccccc1)c1ccc(cc1)C.ClC(Cl)Cl
• Title of publication: Enantioselective Construction of Spiro-Tetrahydroquinoline Scaffolds through Asymmetric Catalytic Cascade Reactions
• Authors of publication: Zhang , Jia-Lu; Ma, Rui; Zhao, Huan-Huan; Xu, Peng-Fei
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.7707 ± 0.0001 Å
• b: 9.8704 ± 0.0001 Å
• c: 19.0616 ± 0.0002 Å
• α: 90°
• β: 98.18 ± 0.001°
• γ: 90°
• Cell volume: 1819.61 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No