Information card for entry 7159889

Structure parameters

• Formula: C19 H18 Br N O3
• Calculated formula: C19 H18 Br N O3
• SMILES: Brc1cccc2OC3(C(=NOC(C3)(C)C)c12)c1ccc(OC)cc1
• Title of publication: 3-Halo-5,6-dihydro-4<i>H</i>-1,2-oxazine <i>N</i>-oxides as synthetic equivalents of unsaturated nitrile oxides in the [3 + 2]-cycloaddition with arynes: synthesis of substituted 3-vinyl-1,2-benzisoxazoles.
• Authors of publication: Lukoyanov, Alexander A.; Aksenova, Svetlana A.; Tabolin, Andrey A.; Sukhorukov, Alexey Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 18
• Pages of publication: 3615 - 3621
• a: 8.15719 ± 0.00007 Å
• b: 16.7171 ± 0.00015 Å
• c: 12.13404 ± 0.00008 Å
• α: 90°
• β: 92.339 ± 0.0007°
• γ: 90°
• Cell volume: 1653.27 ± 0.02 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No