Information card for entry 4027833

Structure parameters

• Formula: C23 H29 N O5
• Calculated formula: C23 H29 N O5
• SMILES: O=C1[C@]23[C@@]4(O[C@H](N(OCc5ccc(OC)cc5)CCC3)CC4)C(=O)C[C@@H]2CCC1.O=C1[C@@]23[C@]4(O[C@@H](N(OCc5ccc(OC)cc5)CCC3)CC4)C(=O)C[C@H]2CCC1
• 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: 8.3685 ± 0.0003 Å
• b: 10.298 ± 0.0004 Å
• c: 12.6902 ± 0.0005 Å
• α: 70.9236 ± 0.0004°
• β: 83.1057 ± 0.0004°
• γ: 72.6356 ± 0.0004°
• Cell volume: 986.16 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No