Information card for entry 2230995

Structure parameters

• Chemical name: (9<i>S</i>,13<i>R</i>,14<i>S</i>)-7,8-Didehydro-4-(4-fluorobenzyloxy)-3,7- dimethoxy-17-methylmorphinan-6-one sesquihydrate
• Formula: C26 H31 F N O5.5
• Calculated formula: C26 H31 F N O5.5
• SMILES: Fc1ccc(COc2c(OC)ccc3c2[C@@]24[C@@H]([C@@H](N(CC4)C)C3)C=C(OC)C(=O)C2)cc1.O.O
• Title of publication: (9<i>S</i>,13<i>R</i>,14<i>S</i>)-7,8-Didehydro-4-(4-fluorobenzyloxy)-3,7-dimethoxy-17-methylmorphinan-6-one sesquihydrate
• 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: 8
• Pages of publication: o1988
• a: 18.0155 ± 0.0003 Å
• b: 7.6776 ± 0.0001 Å
• c: 18.1506 ± 0.0004 Å
• α: 90°
• β: 109.324 ± 0.001°
• γ: 90°
• Cell volume: 2369.08 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes