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Information card for entry 2311118
Preview
| Coordinates | 2311118.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 9-(3-Bromo-5-chloro-2-hydroxyphenyl)-10-(2-hydroxyethyl)-1,2,3,4,5,6,7,8,9,10- decahydroacridine-1,8-dione |
|---|---|
| Formula | C21 H21 Br Cl N O4 |
| Calculated formula | C21 H21 Br Cl N O4 |
| SMILES | Brc1c(O)c(C2C3=C(N(C4=C2C(=O)CCC4)CCO)CCCC3=O)cc(Cl)c1 |
| Title of publication | 9-(3-Bromo-5-chloro-2-hy-droxy-phen-yl)-10-(2-hy-droxy-eth-yl)-1,2,3,4,5,6,7,8,9,10-deca-hydro-acridine-1,8-dione. |
| Authors of publication | Mohamed, Shaaban K.; Akkurt, Mehmet; Horton, Peter N.; Abdelhamid, Antar A.; Remaily, Mahmoud A A El |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 1 |
| Pages of publication | o85 - 6 |
| a | 8.81 ± 0.002 Å |
| b | 13.809 ± 0.003 Å |
| c | 15.797 ± 0.004 Å |
| α | 90° |
| β | 100.026 ± 0.004° |
| γ | 90° |
| Cell volume | 1892.5 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0293 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0758 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311118.cif |
| 245590 | 2019-12-25 | cif/ Adding structures of 2311118 via cif-deposit CGI script. |
2311118.cif |
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Users of the data should acknowledge the original authors of the
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