Information card for entry 2231842

Structure parameters

• Chemical name: (7<i>R</i>,8<i>S</i>,9<i>S</i>,12<i>S</i>)-1-Benzyloxy-13,14- didehydro-12-hydroxy-2,13-dimethoxy-<i>N</i>-methylmorphinane
• Formula: C26 H31 N O4
• Calculated formula: C26 H31 N O4
• SMILES: N1([C@@H]2[C@@H]3[C@](c4c(OCc5ccccc5)c(OC)ccc4C2)(C[C@H](O)C(=C3)OC)CC1)C
• Title of publication: (7<i>R</i>,8<i>S</i>,9<i>S</i>,12<i>S</i>)-1-Benzyloxy-13,14-didehydro-12-hydroxy-2,13-dimethoxy-<i>N</i>-methylmorphinane
• Authors of publication: Zheng, Xing-Liang; Jiang, Ning-Fei; Luo, Dan; Gao, Hong-Sheng; Ding, Ai-Shun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2662 - o2663
• a: 7.7191 ± 0.0002 Å
• b: 8.51 ± 0.0002 Å
• c: 9.963 ± 0.0002 Å
• α: 79.971 ± 0.001°
• β: 67.663 ± 0.001°
• γ: 64.605 ± 0.001°
• Cell volume: 546.81 ± 0.02 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes