Information card for entry 2100203

Structure parameters

• Common name: morphine hydrate
• Formula: C17 H21 N O4
• Calculated formula: C17 H21 N O4
• SMILES: Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](O)C=C[C@@H]35)C.O
• Title of publication: Submolecular partitioning of morphine hydrate based on its experimental charge density at 25K
• Authors of publication: Scheins, Stephan; Messerschmidt, Marc; Luger, Peter
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: 443 - 448
• a: 7.431 ± 0.006 Å
• b: 13.769 ± 0.009 Å
• c: 14.944 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1529 ± 2 ų
• Cell temperature: 25 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: 0.0337
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for all reflections included in the refinement: 0.0201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.65
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No