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Information card for entry 2311914
Preview
| Coordinates | 2311914.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | ethyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate |
|---|---|
| Formula | C18 H23 N O4 |
| Calculated formula | C18 H23 N O4 |
| SMILES | O(CC)C(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2N(C)[C@@H]1CC2 |
| Title of publication | Cocaethylene, the in vivo product of cocaine and ethanol, is a narcotic more potent than its precursors. |
| Authors of publication | Maia, Angélica Faleiros da Silva; Martins, Felipe T.; Silva Neto, Leonardo da; Alves, Rosemeire Brondi; De Fátima, Ângelo |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 10 |
| Pages of publication | 780 - 783 |
| a | 8.4533 ± 0.0002 Å |
| b | 10.238 ± 0.0003 Å |
| c | 10.2552 ± 0.0002 Å |
| α | 90° |
| β | 107.881 ± 0.001° |
| γ | 90° |
| Cell volume | 844.66 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2311914.cif |
| 246165 | 2019-12-26 | cif/ Adding structures of 2311914 via cif-deposit CGI script. |
2311914.cif |
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Users of the data should acknowledge the original authors of the
structural data.