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Information card for entry 2240689
Preview
| Coordinates | 2240689.cif |
|---|---|
| Structure factors | 2240689.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-{3-Acetyl-2-(4-chlorophenyl)-6-hydroxy-4-[(2-hydroxypropyl)amino]-6-methylcyclohex-3-en-1-yl}ethanone |
|---|---|
| Formula | C20 H26 Cl N O4 |
| Calculated formula | C20 H26 Cl N O4 |
| SMILES | Clc1ccc([C@@H]2[C@H]([C@@](O)(CC(=C2C(=O)C)NC[C@H](O)C)C)C(=O)C)cc1 |
| Title of publication | Crystal structure of 1-{3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-[(2-hydroxypropyl)amino]-6-methylcyclohex-3-en-1-yl}ethanone |
| Authors of publication | Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Abdelhamid, Antar A.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o369 - o370 |
| a | 5.549 ± 0.0002 Å |
| b | 8.7759 ± 0.0003 Å |
| c | 19.4428 ± 0.0006 Å |
| α | 90° |
| β | 92.815 ± 0.002° |
| γ | 90° |
| Cell volume | 945.67 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1398 |
| Weighted residual factors for all reflections included in the refinement | 0.1443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2240689.cif 2240689.hkl |
| 181906 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240689.cif 2240689.hkl |
| 136471 | 2015-05-13 | cif/ hkl/ Adding structures of 2240689 via cif-deposit CGI script. |
2240689.cif 2240689.hkl |
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Users of the data should acknowledge the original authors of the
structural data.