Information card for entry 4037749

Structure parameters

• Formula: C21 H24 N2 O3
• Calculated formula: C21 H24 N2 O3
• SMILES: N1c2ccccc2[C@@]23CCN4CC=C[C@@](CCO)([C@H]24)CC(=C13)C(=O)OC.N1c2ccccc2[C@]23CCN4CC=C[C@](CCO)([C@@H]24)CC(=C13)C(=O)OC
• Title of publication: Total Syntheses of (-)-Deoxoapodine, (-)-Kopsifoline D, and (-)-Beninine.
• Authors of publication: Zhou, Yi-Guo; Wong, Henry N. C.; Peng, Xiao-Shui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.2482 ± 0.0004 Å
• b: 10.0471 ± 0.0005 Å
• c: 12.1109 ± 0.0005 Å
• α: 96.3456 ± 0.0014°
• β: 99.423 ± 0.0013°
• γ: 112.278 ± 0.0012°
• Cell volume: 899.67 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No