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Information card for entry 2243238
Preview
| Coordinates | 2243238.cif |
|---|---|
| Structure factors | 2243238.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
|---|---|
| Formula | C23 H29 N O6 |
| Calculated formula | C23 H29 N O6 |
| SMILES | O=C1C2=C(NC(=C(C2c2cc(OC)c(O)c(OC)c2)C(=O)OCC)C)CC(C1)(C)C |
| Title of publication | Synthesis and crystal structures of a bis(3-hydroxy-cyclohex-2-en-1-one) and two hexahydroquinoline derivatives |
| Authors of publication | Steiger, Scott A.; Li, Chun; Gates, Christina; Natale, Nicholas R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| Pages of publication | 125 - 131 |
| a | 10.8854 ± 0.0004 Å |
| b | 25.2446 ± 0.001 Å |
| c | 15.3665 ± 0.0006 Å |
| α | 90° |
| β | 100.761 ± 0.0019° |
| γ | 90° |
| Cell volume | 4148.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 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 | 0.0456 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246734 (current) | 2020-01-11 | cif/ hkl/ Adding structures of 2243237, 2243238, 2243239 via cif-deposit CGI script. |
2243238.cif 2243238.hkl |
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Users of the data should acknowledge the original authors of the
structural data.