Information card for entry 4114716

Structure parameters

• Formula: C25 H20 N2 O9
• Calculated formula: C25 H20 N2 O9
• SMILES: O1[C@@H]([C@H](C[C@H]1COC(=O)c1ccc(cc1)N(=O)=O)OC(=O)c1ccc(cc1)N(=O)=O)c1ccccc1.O1[C@H]([C@@H](C[C@@H]1COC(=O)c1ccc(cc1)N(=O)=O)OC(=O)c1ccc(cc1)N(=O)=O)c1ccccc1
• 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: 13.8887 ± 0.0012 Å
• b: 21.6453 ± 0.0018 Å
• c: 7.7372 ± 0.0007 Å
• α: 90°
• β: 104.552 ± 0.002°
• γ: 90°
• Cell volume: 2251.4 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No