Information card for entry 4032304

Structure parameters

• Chemical name: N-Benzyl-3-(difluoronitromethyl)-2-oxoindolin-3-yl benzoate
• Formula: C23 H16 F2 N2 O5
• Calculated formula: C23 H16 F2 N2 O5
• SMILES: FC(F)(N(=O)=O)C1(OC(=O)c2ccccc2)C(=O)N(c2c1cccc2)Cc1ccccc1
• Title of publication: Organocatalytic Insertion of Isatins into Aryl Difluoronitromethyl Ketones.
• Authors of publication: Ding, Ransheng; Bakhshi, Pegah R.; Wolf, Christian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 1273 - 1278
• a: 19.5111 ± 0.0009 Å
• b: 10.0621 ± 0.0005 Å
• c: 20.2837 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3982.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No