Information card for entry 4038779

Structure parameters

• Formula: C25 H20 N2 O4 S
• Calculated formula: C25 H20 N2 O4 S
• 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: 14.2296 ± 0.0008 Å
• b: 8.9965 ± 0.0005 Å
• c: 20.0891 ± 0.0012 Å
• α: 90°
• β: 96.003 ± 0.002°
• γ: 90°
• Cell volume: 2557.6 ± 0.3 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: 0.1125
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No