Information card for entry 7159515

Structure parameters

• Formula: C18 H13 N O3
• Calculated formula: C18 H13 N O3
• SMILES: O=C(N1c2c(cccc2)[C@@](O)(C1=O)C#Cc1ccccc1)C
• Title of publication: Enantioselective synthesis of 3-hydroxy- and 3-amino-3-alkynyl-2-oxindoles by the dimethylzinc-mediated addition of terminal alkynes to isatins and isatin-derived ketimines.
• Authors of publication: Prieto, Elena; Martín, Jorge D; Nieto, Javier; Andrés, Celia
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 34
• Pages of publication: 6940 - 6948
• a: 11.3533 ± 0.0002 Å
• b: 5.068 ± 0.0001 Å
• c: 13.1835 ± 0.0002 Å
• α: 90°
• β: 101.957 ± 0.002°
• γ: 90°
• Cell volume: 742.1 ± 0.02 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No