Information card for entry 1504329

Structure parameters

• Chemical name: Ethyl 1-Benzyl-4-isopropyl-2-oxo-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-b]pyridine-7-carboxylate
• Formula: C20 H24 N2 O3
• Calculated formula: C20 H24 N2 O3
• SMILES: O(C(=O)c1[nH]cc2C(CC(=O)N(c12)Cc1ccccc1)C(C)C)CC
• Title of publication: [3 + 2] Cycloaddition Reactions in the Synthesis of Triazolo[4,5-b]pyridin-5-ones and Pyrrolo[3,4-b]pyridin-2-ones
• Authors of publication: Gao, Yongnian; Lam, Yulin
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 327
• a: 9.2494 ± 0.0005 Å
• b: 16.5966 ± 0.0009 Å
• c: 24.0869 ± 0.0013 Å
• α: 90°
• β: 100.324 ± 0.001°
• γ: 90°
• Cell volume: 3637.7 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.074
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No