Information card for entry 4112850

Structure parameters

• Formula: C17 H19 N2 O6
• Calculated formula: C17 H19 N O6
• SMILES: [C@@]12([C@@H](CCCO2)C=C[C@@H]1COC(=O)c1ccc(cc1)N(=O)=O)OC.[C@]12([C@H](CCCO2)C=C[C@H]1COC(=O)c1ccc(cc1)N(=O)=O)OC
• 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: 7.6242 ± 0.0009 Å
• b: 9.059 ± 0.0009 Å
• c: 12.9909 ± 0.0011 Å
• α: 94.16 ± 0.008°
• β: 100.234 ± 0.008°
• γ: 112.484 ± 0.008°
• Cell volume: 806.06 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No