Information card for entry 4036452

Structure parameters

• Formula: C14 H14 Br N O5
• Calculated formula: C14 H14 Br N O5
• SMILES: Brc1ccc(C(=O)OC[C@@H]2ON=C([C@H]2C(=O)OC)C)cc1
• Title of publication: Silyl Nitronate Cycloadditions Catalyzed by Cu(II)-Bisoxazoline.
• Authors of publication: Dong, Li; Geng, Caiwei; Jiao, Peng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10992 - 11002
• a: 8.366 ± 0.002 Å
• b: 9.56 ± 0.002 Å
• c: 11.005 ± 0.002 Å
• α: 113.946 ± 0.009°
• β: 107.506 ± 0.011°
• γ: 92.316 ± 0.013°
• Cell volume: 753.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No