Information card for entry 2311914

Structure parameters

• 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 ų
• 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