Information card for entry 2202546

Structure parameters

• Chemical name: isopropyl 2-methyl-4-(3-nitrophenyl)-5,7-dioxo-4,5,6,7-tetrahydro-1H- pyrrolo[3,4-b]pyridine-3-carboxylate
• Formula: C18 H17 N3 O6
• Calculated formula: C18 H17 N3 O6
• SMILES: O=C(OC(C)C)C1=C(NC2=C(C1c1cc(N(=O)=O)ccc1)C(=O)NC2=O)C
• Title of publication: Isopropyl 2-methyl-4-(3-nitrophenyl)-5,7-dioxo-4,5,6,7-tetrahydro-1<i>H</i>-pyrrolo[3,4-<i>b</i>]pyridine-3-carboxylate
• Authors of publication: Vrábel, Viktor; Marchalín, Štefan; Kožišek, Jozef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1570 - o1571
• a: 8.555 ± 0.003 Å
• b: 9.445 ± 0.002 Å
• c: 11.322 ± 0.004 Å
• α: 83.76 ± 0.02°
• β: 72.52 ± 0.03°
• γ: 77.18 ± 0.02°
• Cell volume: 850 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2153
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes