Information card for entry 7159888

Structure parameters

• Formula: C15 H10 Cl N O
• Calculated formula: C15 H10 Cl N O
• SMILES: Clc1ccc(C(=C)c2noc3c2cccc3)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: 7.3799 ± 0.0001 Å
• b: 13.7636 ± 0.0003 Å
• c: 11.7474 ± 0.0002 Å
• α: 90°
• β: 91.648 ± 0.001°
• γ: 90°
• Cell volume: 1192.74 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0334
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No