Information card for entry 2008418

Structure parameters

• Chemical name: Methyl 1,4,5,6-tetrahydro-2-methyl-4-(2-nitrophenyl)-6-oxo-pyridine-3- carboxylate
• Formula: C14 H14 N2 O5
• Calculated formula: C14 H14 N2 O5
• SMILES: N1C(=O)CC(C(=C1C)C(=O)OC)c1c(cccc1)N(=O)=O
• Title of publication: Methyl 1,4,5,6-tetrahydro-2-methyl-4-(2-nitrophenyl)-6-oxopyridine-3-carboxylate
• Authors of publication: Viktor Kettmann; Ján Svetlík
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 661 - 663
• a: 7.328 ± 0.008 Å
• b: 8.729 ± 0.009 Å
• c: 11.513 ± 0.011 Å
• α: 95.83 ± 0.07°
• β: 107.27 ± 0.08°
• γ: 97.34 ± 0.07°
• Cell volume: 689.9 ± 1.3 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: 0.104
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections: 0.165
• Weighted residual factors for significantly intense reflections: 0.123
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No