Information card for entry 4114720

Structure parameters

• Formula: C21 H20 N2 O9
• Calculated formula: C21 H20 N2 O9
• SMILES: O1[C@H]([C@@H]([C@@H]([C@H]1COC(=O)c1ccc(cc1)N(=O)=O)C)OC(=O)c1ccc(cc1)N(=O)=O)C
• 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: 6.962 ± 0.001 Å
• b: 20.91 ± 0.003 Å
• c: 7.2754 ± 0.0011 Å
• α: 90°
• β: 106.319 ± 0.003°
• γ: 90°
• Cell volume: 1016.4 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No