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Information card for entry 2241668
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| Coordinates | 2241668.cif |
|---|---|
| Structure factors | 2241668.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Hydromorphone Form II |
|---|---|
| Chemical name | (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one |
| Formula | C17 H19 N O3 |
| Calculated formula | C17 H19 N O3 |
| SMILES | Oc1c2O[C@H]3C(=O)CC[C@H]4[C@@H]5N(C)CC[C@]34c2c(C5)cc1 |
| Title of publication | Two orthorhombic polymorphs of hydromorphone |
| Authors of publication | Mazurek, Jaroslaw; Hoffmann, Marcel; Fernandez Casares, Ana; Cox, D. Phillip; Minardi, Mathew D.; Sasine, Josh |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 730 - 733 |
| a | 8.8802 ± 0.0006 Å |
| b | 10.6208 ± 0.0008 Å |
| c | 14.4733 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1365.05 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2241668.cif 2241668.hkl |
| 182304 | 2016-04-28 | cif/ hkl/ Adding structures of 2241667, 2241668 via cif-deposit CGI script. |
2241668.cif 2241668.hkl |
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Users of the data should acknowledge the original authors of the
structural data.