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Information card for entry 2242136
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| Coordinates | 2242136.cif |
|---|---|
| Structure factors | 2242136.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | naltrexone chloride t-butanol solvate |
|---|---|
| Chemical name | 17-(Cyclopropylmethyl)-3,14-dihydroxy-4,5a-epoxymorphinan-6-one hydrochloride 2-methylpropan-2-ol monosolvate |
| Formula | C24 H34 Cl N O5 |
| Calculated formula | C24 H34 Cl N O5 |
| SMILES | [Cl-].O=C1[C@@H]2Oc3c(O)ccc4C[C@H]5[NH+](CC[C@@]2(c34)[C@@]5(O)CC1)CC1CC1.OC(C)(C)C |
| Title of publication | Crystal structure of naltrexone chloride solvates with ethanol, propan-2-ol, and 2-methylpropan-2-ol |
| Authors of publication | Menze, Aveary R.; Sinnott, Jefferson P.; Nazarenko, Alexander Y. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 1013 - 1020 |
| a | 8.8487 ± 0.0004 Å |
| b | 17.3281 ± 0.0009 Å |
| c | 15.5702 ± 0.0008 Å |
| α | 90° |
| β | 92.702 ± 0.002° |
| γ | 90° |
| Cell volume | 2384.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
2242136.cif 2242136.hkl |
| 199113 | 2017-07-25 | cif/ hkl/ Adding structures of 2242134, 2242135, 2242136 via cif-deposit CGI script. |
2242136.cif 2242136.hkl |
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