Information card for entry 4032210

Structure parameters

• Formula: C25 H27 N2 O5 S2
• Calculated formula: C25 H27 N2 O5 S2
• SMILES: c12c(c3ccccc3n2S(=O)(=O)c2ccccc2)[C@H]([C@H]2C(=O)OCC[C@H]2C1)NS(C(C)(C)C)=O
• Title of publication: Development and Scope of the Arene-Fused Domino Michael/Mannich Reaction: Application to the Total Syntheses of Aspidosperma Alkaloids (-)-Aspidospermidine, (-)-Tabersonine, and (-)-Vincadifformine.
• Authors of publication: Zhao, Senzhi; Andrade, Rodrigo B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 521 - 531
• a: 16.865 ± 0.007 Å
• b: 24.087 ± 0.01 Å
• c: 6.115 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2484.1 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No