Information card for entry 2017233

Structure parameters

• Common name: codeine hydrogen dihydrogen phosphate hemihydrate
• Chemical name: (5α,6α)-6-hydroxy-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinanium dihydrogen phosphate hemihydrate
• Formula: C18 H25 N O7.5 P
• Calculated formula: C18 H25 N O7.5 P
• SMILES: O(c1ccc2C[C@H]3[NH+](CC[C@@]45[C@@H](Oc1c24)[C@@H](O)C=C[C@@H]35)C)C.P(=O)([O-])(O)O.O
• Title of publication: Codeine dihydrogen phosphate hemihydrate
• Authors of publication: Langes, Christoph; Gelbrich, Thomas; Griesser, Ulrich J.; Kahlenberg, Volker
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o419 - o422
• a: 6.9113 ± 0.0002 Å
• b: 33.447 ± 0.0009 Å
• c: 8.0716 ± 0.0002 Å
• α: 90°
• β: 99.778 ± 0.003°
• γ: 90°
• Cell volume: 1838.74 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes