Information card for entry 4021509

Structure parameters

• Formula: C25 H31 N O6 S
• Calculated formula: C25 H31 N O6 S
• SMILES: S(=O)(N[C@@H](c1ccccc1)[C@@H](OC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(C)(C)C
• Title of publication: Highly Diastereoselective Enolate Addition of O-Protected α-Hydroxyacetate to (S~R~)-tert-Butanesulfinylimines: Synthesis of Taxol Side Chain
• Authors of publication: Yin Wang; Qin-Fei He; Hao-Wei Wang; Xuan Zhou; Zhi-Yan Huang; Yong Qin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1588 - 1591
• a: 9.566 ± 0.001 Å
• b: 12.145 ± 0.002 Å
• c: 23.348 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2712.53 ± 0.65 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No