Information card for entry 4109589

Structure parameters

• Formula: C13 H12 N2 O5
• Calculated formula: C13 H12 N2 O5
• SMILES: O=C1O[C@H]2CCC[C@@H]2C(=O)N1c1ccc(N(=O)=O)cc1.O=C1O[C@@H]2CCC[C@H]2C(=O)N1c1ccc(N(=O)=O)cc1
• Title of publication: A New Multicomponent Reaction Catalyzed by a [Lewis Acid]+[Co(CO)4]- Catalyst: Stereospecific Synthesis of 1,3-Oxazinane-2,4-diones from Epoxides, Isocyanates, and CO
• Authors of publication: Tamara L. Church; Christopher M. Byrne; Emil B. Lobkovsky; Geoffrey W. Coates
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8156 - 8162
• a: 17.4307 ± 0.0013 Å
• b: 5.3287 ± 0.0003 Å
• c: 26.7589 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2485.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No