Information card for entry 7157199

Structure parameters

• Formula: C11 H9 F3 O2 S
• Calculated formula: C11 H9 F3 O2 S
• Title of publication: Synthesis of meta-Substituted Anilines via Three-Component Reaction of Acetone, Amines, and 1,3-Diketones
• Authors of publication: Galeev, Andrew R.; Mokrushin, Ivan G.; Dmitriev, Maksim V.; Mashevskaya, Irina V.; Maslivets, Andrey N.; Rubin, Michael
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2019
• a: 8.47 ± 0.002 Å
• b: 13.267 ± 0.003 Å
• c: 9.675 ± 0.002 Å
• α: 90°
• β: 91.53 ± 0.02°
• γ: 90°
• Cell volume: 1086.8 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295.15 K
• Number of distinct elements: 5
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No