Information card for entry 1513914

Structure parameters

• Formula: C19 H20 O6
• Calculated formula: C19 H20 O6
• SMILES: CCO[C@H]1Oc2c(OC)ccc(c2[C@]2(C1)C=CC(=O)C(=C2)OC)C=O.CCO[C@@H]1Oc2c(OC)ccc(c2[C@@]2(C1)C=CC(=O)C(=C2)OC)C=O
• Title of publication: Total synthesis of 8,14-dihydromorphinandienone alkaloids.
• Authors of publication: Ghavimi, Bahman; Magnus, Philip
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1708 - 1711
• a: 12.166 ± 0.002 Å
• b: 15.353 ± 0.0003 Å
• c: 19.159 ± 0.0003 Å
• α: 90°
• β: 97.195 ± 0.004°
• γ: 90°
• Cell volume: 3550.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2105
• Residual factor for significantly intense reflections: 0.1042
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.355
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No