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Information card for entry 2242628
Preview
| Coordinates | 2242628.cif |
|---|---|
| Structure factors | 2242628.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
|---|---|
| Formula | C23 H30 N2 O3 |
| Calculated formula | C23 H30 N2 O3 |
| SMILES | O=C1CC(CC2=C1C(C(=C(N2)C)C(=O)OCC)c1ccc(N(C)C)cc1)(C)C |
| Title of publication | Crystal structure of ethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
| Authors of publication | Steiger, Scott A.; Li, Chun; Natale, Nicholas R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 10 |
| Pages of publication | 1417 - 1420 |
| a | 9.6834 ± 0.0003 Å |
| b | 18.239 ± 0.0005 Å |
| c | 12.2073 ± 0.0003 Å |
| α | 90° |
| β | 105.446 ± 0.0014° |
| γ | 90° |
| Cell volume | 2078.12 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 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 | 0.0637 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242628.cif 2242628.hkl |
| 210870 | 2018-09-12 | cif/ hkl/ Adding structures of 2242628 via cif-deposit CGI script. |
2242628.cif 2242628.hkl |
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Users of the data should acknowledge the original authors of the
structural data.