Information card for entry 1517279

Structure parameters

• Common name: Codeine Hydrochloride Anhydrate I
• Chemical name: (5a,6a)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol hydrochloride
• Formula: C18 H22 Cl N O3
• Calculated formula: C18 H22 Cl N O3
• SMILES: [Cl-].O1[C@@H]2[C@@]34c5c1c(OC)ccc5C[C@@H]([NH+](CC3)C)[C@@H]4C=C[C@@H]2O
• 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: 7.14435 ± 0.00017 Å
• b: 13.2304 ± 0.0003 Å
• c: 16.5408 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1563.48 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0739
• 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