Information card for entry 7246853

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: 8.9764 ± 0.0005 Å
• b: 9.7004 ± 0.0006 Å
• c: 10.5392 ± 0.0006 Å
• α: 102.617 ± 0.002°
• β: 92.927 ± 0.002°
• γ: 99.557 ± 0.002°
• Cell volume: 879.46 ± 0.09 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1116
• 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