Information card for entry 4027834

Structure parameters

• Formula: C24 H32 N2 O9 S
• Calculated formula: C24 H32 N2 O9 S
• SMILES: S(=O)(=O)(N(OCOC)CCC[C@@]12[C@@]34O[C@@H](O[C@H]2C[C@H](C[C@H]1CC4=O)C)CC3)c1ccccc1N(=O)=O.S(=O)(=O)(N(OCOC)CCC[C@]12[C@]34O[C@H](O[C@@H]2C[C@@H](C[C@@H]1CC4=O)C)CC3)c1ccccc1N(=O)=O
• Title of publication: Total Synthesis of (+)-Sieboldine A: Evolution of a Pinacol-Terminated Cyclization Strategy
• Authors of publication: Stephen M. Canham; David J. France; Larry E. Overman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9 - 34
• a: 8.2418 ± 0.0007 Å
• b: 21.0733 ± 0.0017 Å
• c: 14.2997 ± 0.0012 Å
• α: 90°
• β: 102.257 ± 0.001°
• γ: 90°
• Cell volume: 2427 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No