Information card for entry 7158708

Structure parameters

• Formula: C18 H16 F N O4 S
• Calculated formula: C18 H16 F N O4 S
• SMILES: S(=O)(=O)(F)CCN1OC(=O)C(=C1c1ccccc1)Cc1ccccc1
• Title of publication: Regioselective conjugate addition of isoxazol-5-ones to ethenesulfonyl fluoride
• Authors of publication: Zhu, Dongyu; Chen, Yuan; Zhang, Xue-jing; Yan, Ming
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 12.6101 ± 0.0006 Å
• b: 13.2345 ± 0.0004 Å
• c: 10.6349 ± 0.0005 Å
• α: 90°
• β: 110.857 ± 0.005°
• γ: 90°
• Cell volume: 1658.54 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No