Information card for entry 1507843

Structure parameters

• Chemical name: (R)-Methyl-2-(1-benzyl-7-bromo-3-hydroxy-2-oxoindolin-3-yl)acetate
• Formula: C18 H16 Br N O4
• Calculated formula: C18 H16 Br N O4
• SMILES: Brc1c2c(ccc1)[C@@](O)(C(=O)N2Cc1ccccc1)CC(=O)OC
• Title of publication: Acetylphosphonate as a surrogate of acetate or acetamide in organocatalyzed enantioselective aldol reactions.
• Authors of publication: Guang, Jie; Guo, Qunsheng; Zhao, John Cong-Gui
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3174 - 3177
• a: 9.5624 ± 0.001 Å
• b: 8.3375 ± 0.0006 Å
• c: 10.6822 ± 0.0011 Å
• α: 90°
• β: 93.6 ± 0.007°
• γ: 90°
• Cell volume: 849.97 ± 0.14 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No