Information card for entry 4120625

Structure parameters

• Formula: C28 H30 N2 O2 S
• Calculated formula: C28 H30 N2 O2 S
• SMILES: S=C1N2[C@@H]3[C@]4(c5ccccc5N([C@H]4[C@@]4(C[C@@]3(CC1)CC4)C(=O)OC)Cc1ccccc1)CC2
• 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: 6.6931 ± 0.0009 Å
• b: 18.67 ± 0.002 Å
• c: 18.714 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2338.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.2126
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No