Information card for entry 2206380

Structure parameters

• Chemical name: (9R,13R,14R)-7-(E)-Benzylidene-14-hydroxy-3,4-dimethoxy-17-methylmorphinan-6-one
• Formula: C29 H33 N O4
• Calculated formula: C29 H33 N O4
• SMILES: c1cc(OC)c(OC)c2c1C[C@@H]1[C@@]3(CC(=C\c4ccccc4)/C(=O)C[C@]23CCN1CC1CC1)O
• Title of publication: (9<i>R</i>,13<i>R</i>,14<i>R</i>)-7-(<i>E</i>)-Benzylidene-14-hydroxy-3,4-dimethoxy-17-methylmorphinan-6-one
• Authors of publication: Parrish, Damon A.; Thatcher, Linn N.; Wu, Hui-Fang; Coop, Andrew; Deschamps, Jeffrey R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2617 - o2618
• a: 12.3572 ± 0.0017 Å
• b: 12.6676 ± 0.0011 Å
• c: 15.874 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2484.9 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes