Information card for entry 4038777

Structure parameters

• Formula: C36 H28 N2 O5 S
• Calculated formula: C36 H28 N2 O5 S
• SMILES: c12ccccc1NC(=C\C(=O)OC)/[C@@H]([C@@]1(c3c(ccc(C)c3)N(Cc3ccccc3)C1=O)C1C(=O)c3c(C1=O)cccc3)S2.c12ccccc1NC(=C\C(=O)OC)/[C@H]([C@]1(c3c(ccc(C)c3)N(Cc3ccccc3)C1=O)C1C(=O)c3c(C1=O)cccc3)S2
• 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: 14.3741 ± 0.0017 Å
• b: 11.5458 ± 0.001 Å
• c: 17.6215 ± 0.0017 Å
• α: 90°
• β: 97.324 ± 0.004°
• γ: 90°
• Cell volume: 2900.6 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.1042
• Weighted residual factors for significantly intense reflections: 0.2682
• Weighted residual factors for all reflections included in the refinement: 0.2864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No