Information card for entry 7157974

Structure parameters

• Formula: C19 H17 Br N2 O3
• Calculated formula: C19 H17 Br N2 O3
• Title of publication: Catalyst-free synthesis of isoxazolidine from nitrosoarene and haloalkyne via a 1,2-halo-migration/[3 + 2] cycloaddition cascade.
• Authors of publication: Qiu, Shaotong; Cao, Tongxiang; Zhu, Shifa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 3139 - 3143
• a: 12.4819 ± 0.0003 Å
• b: 5.4926 ± 0.0002 Å
• c: 25.2518 ± 0.0007 Å
• α: 90°
• β: 101.834 ± 0.003°
• γ: 90°
• Cell volume: 1694.42 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No