Information card for entry 4120626

Structure parameters

• Formula: C20 H0 N2 O4
• Calculated formula: C29 H32 N2 O7
• SMILES: O=C1N2[C@H]3[C@](CC1)(CCO)C[C@@](O)([C@@H]1N(c4ccccc4[C@]31CC2)C(=O)OCc1ccccc1)C(=O)OC
• Title of publication: Total Syntheses of (-)-Kopsifoline D and (-)-Deoxoapodine: Divergent Total Synthesis via Late-Stage Key Strategic Bond Formation.
• Authors of publication: Lee, Kiyoun; Boger, Dale L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 3312
• a: 7.7075 ± 0.0003 Å
• b: 12.7478 ± 0.0006 Å
• c: 25.5515 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2510.53 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0377
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No