Information card for entry 2010527

Structure parameters

• Chemical name: Isopropyl 1,4-dihydro-2,6-dimethyl-3-nitro-4- (6-methyl-2-pyridyl)-5-pyridinecarboxylate
• Formula: C20 H24 N3 O4
• Calculated formula: C20 H24 N3 O4
• SMILES: C1(=C(C(C(=C(N1)C)C(=O)OC(C)C)c1cccc(n1)C)N(=O)=O)C.c1ccccc1
• Title of publication: Racemic isopropyl 1,4-dihydro-2,6-dimethyl-4-(6-methyl-2-pyridyl)-3-nitropyridine-5-carboxylate hemibenzene solvate
• Authors of publication: Parrish, Jonathan C.; Shan, Rudong; Knaus, Edward E.; James, Michael N. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 107 - 109
• a: 7.9436 ± 0.0006 Å
• b: 15.144 ± 0.0011 Å
• c: 16.3075 ± 0.0011 Å
• α: 90°
• β: 102.208 ± 0.0013°
• γ: 90°
• Cell volume: 1917.4 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes