Information card for entry 2237167

Structure parameters

• Common name: morphine
• Chemical name: (5α,6α)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol
• Formula: C17 H19 N O3
• Calculated formula: C17 H19 N O3
• SMILES: Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](O)C=C[C@@H]35)C
• Title of publication: Stable polymorph of morphine
• Authors of publication: Gelbrich, Thomas; Braun, Doris E.; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o2
• a: 7.6989 ± 0.001 Å
• b: 12.737 ± 0.004 Å
• c: 13.74 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1347.4 ± 0.6 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: 0.0992
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes