Information card for entry 1553566

Structure parameters

• Formula: C20 H21 N O8
• Calculated formula: C20 H21 N O8
• SMILES: N12C(C=C(C1(O)c1ccccc1C2=O)C(=O)OCC)(C(=O)OCC)C(=O)OCC
• Title of publication: Synthesis of tricyclic 3-hydroxyisoindolin-1-ones via triethylamine-catalyzed domino reactions of electron-deficient alkynes with phthalimidomalonate derivatives
• Authors of publication: Zhang, Li; Zhang, Beichen; Jiang, Teng; Lu, Tao; Zhou, Qingfa
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 119
• a: 8.101 ± 0.0016 Å
• b: 19.041 ± 0.004 Å
• c: 13.693 ± 0.003 Å
• α: 90°
• β: 107.19 ± 0.03°
• γ: 90°
• Cell volume: 2017.8 ± 0.8 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: 0.1304
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No