Information card for entry 1513912

Structure parameters

• Formula: C19 H20 O6
• Calculated formula: C19 H20 O6
• SMILES: O1c2c(OC)ccc(c2[C@]2(C[C@@H]1OCC)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: 7.8437 ± 0.0015 Å
• b: 13.259 ± 0.002 Å
• c: 16.12 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1676.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0302
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No