Information card for entry 2221382

Structure parameters

• Chemical name: (9S,13R,14S)-7,8-didehydro-3,4,7-trimethoxy-N-methyl-morphinan-6-one
• Formula: C20 H25 N O4
• Calculated formula: C20 H25 N O4
• SMILES: O(C)c1c(OC)ccc2c1[C@]13CCN(C)[C@H]([C@H]3C=C(OC)C(=O)C1)C2
• Title of publication: (9<i>S</i>,13<i>R</i>,14<i>R</i>)-7,8-Didehydro-3,4,7-trimethoxy-17-methylmorphinan-6-one
• Authors of publication: Li, Yu-Feng; Qian, Yi; Yin, Li-He; Lv, Ran; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o689
• a: 10.959 ± 0.0015 Å
• b: 10.959 ± 0.0015 Å
• c: 12.726 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1323.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes