Information card for entry 2227170

Structure parameters

• Chemical name: (9<i>S</i>,13<i>R</i>,14<i>S</i>)-7,8-Didehydro-4-(4-iodobenzyloxy)-3,7- dimethoxy-17-methylmorphinan-6-one monohydrate
• Formula: C26 H30 I N O5
• Calculated formula: C26 H30 I N O5
• SMILES: Ic1ccc(COc2c(OC)ccc3C[C@@H]4N(CC[C@]5(CC(=O)C(=C[C@H]45)OC)c23)C)cc1.O
• Title of publication: (9<i>S</i>,13<i>R</i>,14<i>S</i>)-7,8-Didehydro-4-(4-iodobenzyloxy)-3,7-dimethoxy-17-methylmorphinan-6-one monohydrate
• Authors of publication: Zheng, Xing-Liang; Jiang, Ning-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2817
• a: 8.9005 ± 0.0008 Å
• b: 14.9221 ± 0.0014 Å
• c: 9.2426 ± 0.0009 Å
• α: 90°
• β: 91.432 ± 0.002°
• γ: 90°
• Cell volume: 1227.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes