Information card for entry 7246852

Structure parameters

• Formula: C18 H16 F3 N O2 S
• Calculated formula: C18 H16 F3 N O2 S
• Title of publication: Facile synthesis of (polyfluoro)alkanesulfinyl 4-isoxazolines: a stepwise solvent- and catalyst-free approach or a one-pot process in water
• Authors of publication: Liao, Tian-Ming; Ma, Wen-Jiang; Gao, Yu-Ning; Bian, Ming; Jiang, Min; Liu, Jin-Tao; Chen, Hui-Yu; Liu, Zhen-Jiang
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 5233 - 5239
• a: 9.8704 ± 0.0003 Å
• b: 16.865 ± 0.0005 Å
• c: 11.3723 ± 0.0004 Å
• α: 90°
• β: 115.314 ± 0.001°
• γ: 90°
• Cell volume: 1711.3 ± 0.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No