Information card for entry 2231792

Structure parameters

• Chemical name: (7<i>R</i>,8<i>S</i>,9<i>S</i>,12<i>S</i>)- 1-(4-Chlorobenzyloxy)-13,14-didehydro-12-hydroxy- 2,13-dimethoxy-<i>N</i>-methylmorphinane
• Formula: C26 H30 Cl N O4
• Calculated formula: C26 H30 Cl N O4
• SMILES: Clc1ccc(COc2c(OC)ccc3c2[C@@]24[C@@H]([C@@H](N(CC4)C)C3)C=C(OC)[C@@H](O)C2)cc1
• Title of publication: (7<i>R</i>,8<i>S</i>,9<i>S</i>,12<i>S</i>)-1-(4-Chlorobenzyloxy)-13,14-didehydro-12-hydroxy-2,13-dimethoxy-<i>N</i>-methylmorphinane
• Authors of publication: Zheng, Xing-Liang; Jiang, Ning-Fei; Gao, Hong-Sheng; Luo, Dan; Ding, Ai-Shun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2480
• a: 7.8073 ± 0.0009 Å
• b: 9.7598 ± 0.0011 Å
• c: 31.043 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2365.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes