Information card for entry 4038782

Structure parameters

• Formula: C32 H28 N2 O6 S
• Calculated formula: C32 H28 N2 O6 S
• SMILES: c12ccccc1S[C@@H]1[C@](CC(=O)OC)(N2)Oc2c([C@@]31c1c(cccc1)N(CCCC)C3=O)c(=O)oc1c2cccc1.c12ccccc1S[C@H]1[C@@](CC(=O)OC)(N2)Oc2c([C@]31c1c(cccc1)N(CCCC)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: 11.444 ± 0.0019 Å
• b: 11.462 ± 0.002 Å
• c: 12.299 ± 0.002 Å
• α: 88.192 ± 0.005°
• β: 63.357 ± 0.005°
• γ: 73.396 ± 0.005°
• Cell volume: 1373 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No