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Information card for entry 1546693
Preview
| Coordinates | 1546693.cif |
|---|---|
| Structure factors | 1546693.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-[9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl]acetate |
|---|---|
| Formula | C27 H32 Br N O5 |
| Calculated formula | C27 H32 Br N O5 |
| SMILES | Brc1cc(c(O)cc1)C1C2=C(N(C3=C1C(=O)CC(C3)(C)C)CC(=O)OCC)CC(CC2=O)(C)C |
| Title of publication | Ethyl 2-[9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl]acetate |
| Authors of publication | Mohamed, Shaaban K.; Dege, Necmi; Akkurt, Mehmet; Allah, Omyma A. Abd; Albayati, Mustafa R. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | x170573 |
| a | 10.1174 ± 0.0005 Å |
| b | 19.0567 ± 0.0008 Å |
| c | 14.0387 ± 0.0007 Å |
| α | 90° |
| β | 105.254 ± 0.004° |
| γ | 90° |
| Cell volume | 2611.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.087 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546693.cif 1546693.hkl |
| 199287 | 2017-07-25 | cif/ hkl/ Adding structures of 1546693 via cif-deposit CGI script. |
1546693.cif 1546693.hkl |
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