Information card for entry 4038785

Structure parameters

• Formula: C36 H28 N2 O6 S
• Calculated formula: C36 H28 N2 O6 S
• SMILES: c12ccccc1S[C@H]1[C@@](CC(=O)OC)(N2)Oc2c([C@]31c1c(ccc(C)c1)N(Cc1ccccc1)C3=O)c(=O)oc1c2cccc1.c12ccccc1S[C@@H]1[C@](CC(=O)OC)(N2)Oc2c([C@@]31c1c(ccc(C)c1)N(Cc1ccccc1)C3=O)c(=O)oc1c2cccc1
• Title of publication: Selective Construction of Diverse Polycyclic Spirooxindoles via a Three-Component Reaction of Cyclic Mercapto-Substituted β-Enamino Esters, Isatins, and Cyclic 1,3-Diketones.
• Authors of publication: Sun, Quan-Shun; Sun, Jing; Pan, Liu-Na; Yan, Chao-Guo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12117 - 12127
• a: 8.3197 ± 0.0003 Å
• b: 18.7648 ± 0.0008 Å
• c: 19.0758 ± 0.001 Å
• α: 90°
• β: 95.6621 ± 0.0016°
• γ: 90°
• Cell volume: 2963.5 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1295
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No