Information card for entry 1513910

Structure parameters

• Formula: C19 H26 Cl N O5
• Calculated formula: C19 H26 Cl N O5
• SMILES: C1C[C@]23C=C(C(=O)C[C@H]2[C@@H](Cc2ccc(c(c32)O)OC)[NH+]1C)OC.[Cl-].O.C1C[C@@]23C=C(C(=O)C[C@@H]2[C@H](Cc2ccc(c(c32)O)OC)[NH+]1C)OC.[Cl-].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: 15.833 ± 0.004 Å
• b: 10.199 ± 0.002 Å
• c: 11.895 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1920.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No