Information card for entry 1513931

Structure parameters

• Chemical name: methyl 3-(p-chlorobenzoyl)-2-(2,3-dioxo-1H-indol-1-yl)propionate
• Formula: C19 H14 Cl N O5
• Calculated formula: C19 H14 Cl N O5
• SMILES: Clc1ccc(C(=O)C[C@H](N2c3c(cccc3)C(=O)C2=O)C(=O)OC)cc1
• Title of publication: Remote activation of the nucleophilicity of isatin.
• Authors of publication: Zari, Sergei; Kudrjashova, Marina; Pehk, Tõnis; Lopp, Margus; Kanger, Tõnis
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1740 - 1743
• a: 8.0659 ± 0.0007 Å
• b: 8.7522 ± 0.0009 Å
• c: 23.942 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1690.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No