Information card for entry 2202727

Structure parameters

• Common name: morphine 3-(1-naphthoate)
• Chemical name: 7,8-didehydro-4,5-epoxy-17-methylmorphinan-6-(naphthalene-1-carboxylate)
• Formula: C28 H25 N O4
• Calculated formula: C28 H25 N O4
• SMILES: c12c(ccc3c1[C@@]14[C@H]([C@H](C=C[C@H]1[C@@H](C3)N(CC4)C)O)O2)OC(=O)c1cccc2ccccc12
• Title of publication: 7,8-Didehydro-4,5-epoxy-17-methylmorphinan-6-yl naphthalene-1-carboxylate
• Authors of publication: Gathergood, Nicholas; Scammells, Peter J.; Fallon, Gary D.; 7,8-didehydro-4,5-epoxy-17-methylmorphinan-6-(naphthalene-1-carboxylate)
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1918 - o1919
• a: 12.7421 ± 0.0002 Å
• b: 7.1908 ± 0.0001 Å
• c: 12.9536 ± 0.0003 Å
• α: 90°
• β: 111.9 ± 0.001°
• γ: 90°
• Cell volume: 1101.24 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes