Information card for entry 8101885

Structure parameters

• Chemical name: diethyl 4-phenyl-2,6-dimethyl-3,5-pyridinedicarboxylate
• Formula: C19 H21 N O4
• Calculated formula: C19 H21 N O4
• SMILES: O(C(=O)c1c(c(C(=O)OCC)c(nc1C)C)c1ccccc1)CC
• Title of publication: Crystal structure of diethyl 4-phenyl-2,6-dimethyl-3,5-pyridinedicarboxylate, C~19~H~21~NO~4~, an multidrug resistance reversal agent from Jatropha elliptica
• Authors of publication: da Silva, A. F.; de Simone, C. A.; Sant'Ana, A. E. G.; Pereira, M. A.; Malta, V. R. S.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 4
• Pages of publication: 611 - 612
• a: 11.204 ± 0.005 Å
• b: 8.368 ± 0.005 Å
• c: 18.817 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.366 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1740.7 ± 1.4 ų
• Cell temperature: 293 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No