Information card for entry 4114719

Structure parameters

• Formula: C21 H20 N2 O9
• Calculated formula: C21 H20 N2 O9
• SMILES: O1[C@@H]([C@H]([C@@H]([C@@H]1C)OC(=O)c1ccc(cc1)N(=O)=O)C)COC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Stereoselective Synthesis of Tetrahydrofurans via Formal [3+2]-Cycloaddition of Aldehydes and Allylsilanes. Formal Total Synthesis of the Muscarine Alkaloids (-)-Allomuscarine and (+)-Epimuscarine
• Authors of publication: Steven R. Angle; Nahla A. El-Said
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 3608 - 3613
• a: 7.0177 ± 0.0009 Å
• b: 13.6122 ± 0.0018 Å
• c: 22.516 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2150.9 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No