Information card for entry 7226099

Structure parameters

• Common name: thioester
• Chemical name: S-phenyl 2-(5-bromo-3-(dicyanomethyl)-2-oxoindolin-3-yl)ethanethioate
• Formula: C19 H12 Br N3 O2 S
• Calculated formula: C19 H12 Br N3 O2 S
• SMILES: c1(ccc2c(c1)C(C(=O)N2)(C(C#N)C#N)CC(=O)Sc1ccccc1)Br
• Title of publication: Molecular sieve mediated sequential Knoevenagel condensation/decarboxylative Michael addition reaction: an efficient and mild condition for the synthesis of 3,3-disubstituted oxindoles with all carbon quaternary center
• Authors of publication: Guo, Yi-Lin; Li, Yu-Hsun; Chang, Hsuan-Hao; Kuo, Ting-Shen; Han, Jeng-Liang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.1742 ± 0.0007 Å
• b: 9.5722 ± 0.0006 Å
• c: 34.645 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3705.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No