Information card for entry 1513915

Structure parameters

• Formula: C20 H26 Cl N O5
• Calculated formula: C20 H26 Cl N O5
• SMILES: c12c(ccc3C[C@H]([C@@H]4CC(=O)C(=C[C@]4(C[C@@H](O2)OCC)c13)OC)[NH3+])OC.[Cl-].c12c(ccc3C[C@@H]([C@H]4CC(=O)C(=C[C@@]4(C[C@H](O2)OCC)c13)OC)[NH3+])OC.[Cl-]
• 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: 9.626 ± 0.004 Å
• b: 15.695 ± 0.006 Å
• c: 12.703 ± 0.005 Å
• α: 90°
• β: 100.641 ± 0.006°
• γ: 90°
• Cell volume: 1886.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No