Information card for entry 4109590

Structure parameters

• Formula: C11 H10 Br N O3
• Calculated formula: C11 H10 Br N O3
• SMILES: Brc1ccc(N2C(=O)C[C@H](OC2=O)C)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: 5.3536 ± 0.0004 Å
• b: 9.2517 ± 0.0007 Å
• c: 22.0423 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1091.75 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No