Information card for entry 4038781

Structure parameters

• Formula: C28 H19 Cl N2 O6 S
• Calculated formula: C28 H19 Cl N2 O6 S
• SMILES: c12ccccc1N[C@]1([C@H]([C@@]3(c4c(ccc(c4)Cl)NC3=O)c3c(=O)oc4c(c3O1)cccc4)S2)CC(=O)OC.c12ccccc1N[C@@]1([C@@H]([C@]3(c4c(ccc(c4)Cl)NC3=O)c3c(=O)oc4c(c3O1)cccc4)S2)CC(=O)OC
• 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: 10.2791 ± 0.0013 Å
• b: 11.3288 ± 0.0014 Å
• c: 11.7187 ± 0.0015 Å
• α: 90.027 ± 0.004°
• β: 114.297 ± 0.004°
• γ: 94.437 ± 0.004°
• Cell volume: 1239.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No