Information card for entry 1547133

Structure parameters

• Formula: C17 H20 Br N O4
• Calculated formula: C17 H20 Br N O4
• SMILES: Brc1ccc(C2(OC(=O)C=C(N2)CCCC)C(=O)OCC)cc1
• Title of publication: Rhodium- and Non-Metal-Catalyzed Approaches for the Conversion of Isoxazol-5-ones to 2,3-Dihydro-6H-1,3-oxazin-6-ones.
• Authors of publication: Jurberg, Igor D.; Davies, Huw M. L.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5158 - 5161
• a: 6.3863 ± 0.0003 Å
• b: 12.2125 ± 0.0006 Å
• c: 12.3641 ± 0.0003 Å
• α: 100.937 ± 0.003°
• β: 101.585 ± 0.004°
• γ: 103.902 ± 0.004°
• Cell volume: 887.81 ± 0.07 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No