Information card for entry 7157975

Structure parameters

• Formula: C19 H15 I N2 O3
• Calculated formula: C19 H15 I N2 O3
• SMILES: I/C(=C1\N(O[C@@H]2C(=O)N(C(=O)[C@H]12)C)c1ccccc1)c1ccccc1.I/C(c1ccccc1)=C1\N(O[C@@H]2[C@H]1C(=O)N(C)C2=O)c1ccccc1
• 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: 20.0555 ± 0.001 Å
• b: 7.4291 ± 0.0005 Å
• c: 23.0509 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3434.5 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No