Information card for entry 4118030

Structure parameters

• Formula: C21 H26 N2 O3
• Calculated formula: C21 H26 N2 O3
• SMILES: N1[C@]23N4CC[C@]3(c3cc(OC)ccc13)[C@@H]([C@@H](CC2)/C(=C\C)C4)C(=O)OC.N1[C@@]23N4CC[C@@]3(c3cc(OC)ccc13)[C@H]([C@H](CC2)/C(=C\C)C4)C(=O)OC
• Title of publication: Total Synthesis of Akuammiline Alkaloid (-)-Vincorine via Intramolecular Oxidative Coupling
• Authors of publication: Weiwei Zi; Weiqing Xie; Dawei Ma
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9126 - 9129
• a: 10.844 ± 0.005 Å
• b: 13.658 ± 0.007 Å
• c: 13.066 ± 0.007 Å
• α: 90°
• β: 109.313 ± 0.01°
• γ: 90°
• Cell volume: 1826.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0763
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No