Information card for entry 4112849

Structure parameters

• Formula: C16 H17 N O6
• Calculated formula: C16 H17 N O6
• SMILES: CO[C@]12[C@@H](C=C[C@H]1CCO2)COC(=O)c1ccc(cc1)N(=O)=O.CO[C@@]12[C@H](C=C[C@@H]1CCO2)COC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Inter- and Intramolecular [4 + 1]-Cycloadditions Between Electron-Poor Dienes and Electron-Rich Carbenes
• Authors of publication: Claude Spino; Hadi Rezaei; Kristina Dupont-Gaudet; Francis Bélanger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9926 - 9927
• a: 14.136 ± 0.002 Å
• b: 7.047 ± 0.003 Å
• c: 15.439 ± 0.003 Å
• α: 90°
• β: 90.434 ± 0.013°
• γ: 90°
• Cell volume: 1537.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1388
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2172
• Weighted residual factors for all reflections included in the refinement: 0.2509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No