Information card for entry 2244158

Structure parameters

• Common name: isoxaflutole
• Chemical name: (5-Cyclopropyl-1,2-oxazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)\ phenyl]methanone
• Formula: C15 H12 F3 N O4 S
• Calculated formula: C15 H12 F3 N O4 S
• SMILES: o1ncc(c1C1CC1)C(=O)c1c(cc(cc1)C(F)(F)F)S(=O)(=O)C
• Title of publication: Crystal structure, PIXEL calculations of intermolecular interaction energies and solid-state characterization of the herbicide isoxaflutole
• Authors of publication: Schinke, Jascha; Gelbrich, Thomas; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• a: 13.5689 ± 0.0016 Å
• b: 9.2906 ± 0.0008 Å
• c: 13.4358 ± 0.0015 Å
• α: 90°
• β: 118.53 ± 0.015°
• γ: 90°
• Cell volume: 1488.1 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0502
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes