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Information card for entry 2010527
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| Coordinates | 2010527.cif |
|---|---|
| Structure factors | 2010527.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
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