Information card for entry 7120574

Structure parameters

• Formula: C30 H28 N2 O6 S
• Calculated formula: C30 H28 N2 O6 S
• SMILES: S(=O)(=O)(N1[C@H]([C@]2([C@@H](C=C)c3c1cccc3)c1ccccc1N(C2=O)C(=O)C)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Catalytic Asymmetric Construction of Tetrahydroquinoline-Based Spirooxindole Framework via a Diastereo- and Enantioselective Decarboxylative [4+2] Cycloaddition
• Authors of publication: Mei, Guang-Jian; Li, Dan; Zhou, Gui-Xiang; Shi, Qian; Cao, Zheng; Shi, Feng
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.0717 ± 0.0002 Å
• b: 12.8155 ± 0.0002 Å
• c: 23.4747 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2729.13 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0443
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No