Information card for entry 1517280

Structure parameters

• Common name: Ethylmorphine Monohydrate
• Chemical name: (5a,6a)-7,8-didehydro-4,5-epoxy-3-ethoxy-17-methylmorphinan-6-ol
• Formula: C19 H25 N O4
• Calculated formula: C19 H25 N O4
• SMILES: O[C@H]1C=C[C@@H]2[C@]34CCN([C@@H]2Cc2ccc(OCC)c(O[C@@H]13)c42)C.O
• Title of publication: Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.
• Authors of publication: Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2014
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 3145 - 3163
• a: 7.08246 ± 0.00018 Å
• b: 13.1493 ± 0.0003 Å
• c: 18.0581 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1681.74 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No