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Information card for entry 2244194
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| Coordinates | 2244194.cif |
|---|---|
| Structure factors | 2244194.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 4-(3,4-dihydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
|---|---|
| Formula | C21 H25 N O5 |
| Calculated formula | C21 H25 N O5 |
| SMILES | O=C1CC(CC2=C1C(c1cc(O)c(O)cc1)C(=C(N2)C)C(=O)OCC)(C)C |
| Title of publication | Synthesis, crystal structures, and Hirshfeld analysis of three hexahydroquinoline derivatives |
| Authors of publication | Steiger, Scott A.; Li, Chun; Oliver, Allen G.; Natale, Nicholas R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 11 |
| a | 9.2745 ± 0.0003 Å |
| b | 22.1655 ± 0.0007 Å |
| c | 11.3475 ± 0.0004 Å |
| α | 90° |
| β | 108.201 ± 0.0017° |
| γ | 90° |
| Cell volume | 2216.03 ± 0.13 Å3 |
| Cell temperature | 100.2 K |
| Ambient diffraction temperature | 100.2 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 | 0.0607 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278353 (current) | 2022-10-05 | cif/ hkl/ Adding structures of 2244192, 2244193, 2244194 via cif-deposit CGI script. |
2244194.cif 2244194.hkl |
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Users of the data should acknowledge the original authors of the
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