Information card for entry 2202225

Structure parameters

• Chemical name: (6R,9S,13R,14S)-7,8-didehydro-3,7-dimethoxy- 17-methyl-6-phenylmorphinan-4,6-diol
• Formula: C25 H29 N O4
• Calculated formula: C25 H29 N O4
• SMILES: COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(C[C@@]1(O)c1ccccc1)CCN3C)c(O)c(cc4)OC
• Title of publication: (6<i>R</i>,9<i>S</i>,13<i>R</i>,14<i>S</i>)-7,8-Didehydro-3,7-dimethoxy-17-methyl-6-phenylmorphinan-4,6-diol
• Authors of publication: Li, Chun-Bao; Zhang,Wen-Qin; Wang, Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o498 - o500
• a: 11.71 ± 0.004 Å
• b: 13.177 ± 0.004 Å
• c: 14.236 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2196.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1099
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes