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Information card for entry 1557175
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| Coordinates | 1557175.cif |
|---|---|
| Structure factors | 1557175.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 4-(1<i>H</i>-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
|---|---|
| Formula | C16 H21 N3 O4 |
| Calculated formula | C16 H21 N3 O4 |
| SMILES | N1C(=C(C(C(=C1C)C(=O)OCC)c1[nH]ccn1)C(=O)OCC)C |
| Title of publication | Diethyl 4-(1<i>H</i>-imidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
| Authors of publication | Yoo, Miri; Koh, Dongsoo |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | x200034 |
| a | 8.127 ± 0.007 Å |
| b | 8.411 ± 0.009 Å |
| c | 12.536 ± 0.01 Å |
| α | 105.36 ± 0.04° |
| β | 96.52 ± 0.02° |
| γ | 94.77 ± 0.03° |
| Cell volume | 815.2 ± 1.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0621 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247338 (current) | 2020-01-29 | cif/ hkl/ Adding structures of 1557175 via cif-deposit CGI script. |
1557175.cif 1557175.hkl |
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Users of the data should acknowledge the original authors of the
structural data.