Information card for entry 7158395

Structure parameters

• Formula: C14 H13 N O5
• Calculated formula: C14 H13 N O5
• SMILES: O=C(OC)CN1/C(=C/C(=O)OC)c2c(C1=O)cccc2
• Title of publication: Pd-Catalyzed C(sp²)-H olefination: synthesis of <i>N</i>-alkylated isoindolinone scaffolds from aryl amides of amino acid esters.
• Authors of publication: Gupta, Manish K.; Jena, Chinmay K.; Sharma, Nagendra K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 46
• Pages of publication: 10097 - 10104
• a: 11.9566 ± 0.0004 Å
• b: 13.9478 ± 0.0011 Å
• c: 8.1538 ± 0.0003 Å
• α: 90°
• β: 105.607 ± 0.003°
• γ: 90°
• Cell volume: 1309.66 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No