Information card for entry 2313040

Structure parameters

• Chemical name: 2-Chloro-4-fluoro-<i>N</i>-(<i>N</i>-isopropyl-<i>N</i>-methylsulfamoyl)-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzamide
• Formula: C17 H17 Cl F4 N4 O5 S
• Calculated formula: C17 H17 Cl F4 N4 O5 S
• Title of publication: Crystal structure and Hirshfeld surface analysis of saflufenacil.
• Authors of publication: Liu, Jiyong
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2026
• Journal volume: 82
• Journal issue: Pt 6
• Pages of publication: 606 - 609
• a: 9.4837 ± 0.0004 Å
• b: 7.777 ± 0.0004 Å
• c: 28.4673 ± 0.0013 Å
• α: 90°
• β: 95.215 ± 0.002°
• γ: 90°
• Cell volume: 2090.91 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 7
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No