Information card for entry 7152808

Structure parameters

• Formula: C18 H20 N2 O6
• Calculated formula: C18 H20 N2 O6
• SMILES: N1[C@@H]([C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]1C(=O)OCC)c1ccccc1)C(=O)OCC
• Title of publication: Microwave-assisted multicomponent diastereoselective 1,3-dipolar cycloaddition of ethyl glyoxylate derived azomethine ylides.
• Authors of publication: Mancebo-Aracil, Juan; Nájera, Carmen; Sansano, José M
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 662 - 675
• a: 6.7348 ± 0.0018 Å
• b: 28.345 ± 0.007 Å
• c: 9.559 ± 0.003 Å
• α: 90°
• β: 97.64 ± 0.007°
• γ: 90°
• Cell volume: 1808.6 ± 0.9 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.201
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No