Information card for entry 1517278

Structure parameters

• Common name: Codeine Hydrochloride Dihydrate
• Chemical name: (5a,6a)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol hydrochloride dihydrate
• Formula: C18 H26 Cl N O5
• Calculated formula: C18 H26 Cl N O5
• SMILES: [Cl-].O1c2c(OC)ccc3C[C@H]4[NH+](CC[C@@]5([C@@H]1[C@@H](O)C=C[C@@H]45)c23)C.O.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: 6.7621 ± 0.0005 Å
• b: 12.9315 ± 0.0009 Å
• c: 20.308 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1775.8 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0287
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No