biostudies-literatureUnknown78(Pt 10)Schinke JIn the isoxaflutole mol-ecule {systematic name: (5-cyclo-propyl-1,2-oxazol-4-yl)[2-(methyl-sulfon-yl)-4-(tri-fluoro-meth-yl)phen-yl]methanone; C₁₅H₁₂F₃NO₄S}, the 1,2-oxazole and methanone fragments form an almost coplanar unit, whereas the methanone and phenyl mean planes are inclined by an angle of more than 60°. This conformation differs fundamentally from all other known examples of the 1,2-oxazol-4-yl(phen-yl)methanone fragment and is ascribed to the presence of the bulky methyl-sulfonyl <i>para</i> substituent at the phenyl ring. PIXEL calculations reveal that the largest contributions to the stabilization of the crystal persist within a columnar arrangement of mol-ecules along the twofold screw axis and in inter-actions between adjacent colActa crystallographica. Section E, Crystallographic communications979-983https://www.ebi.ac.uk/biostudies/studies/S-EPMC9535835biostudies-literatureCrystal structure, PIXEL calculations of inter-molecular inter-action energies and solid-state characterization of the herbicide isoxaflutole.PMC9535835Griesser UJSchinke JGelbrich TfalseCrystal structure, PIXEL calculations of inter-molecular inter-action energies and solid-state characterization of the herbicide isoxaflutole.In the isoxaflutole mol-ecule {systematic name: (5-cyclo-propyl-1,2-oxazol-4-yl)[2-(methyl-sulfon-yl)-4-(tri-fluoro-meth-yl)phen-yl]methanone; C₁₅H₁₂F₃NO₄S}, the 1,2-oxazole and methanone fragments form an almost coplanar unit, whereas the methanone and phenyl mean planes are inclined by an angle of more than 60°. This conformation differs fundamentally from all other known examples of the 1,2-oxazol-4-yl(phen-yl)methanone fragment and is ascribed to the presence of the bulky methyl-sulfonyl <i>para</i> substituent at the phenyl ring. PIXEL calculations reveal that the largest contributions to the stabilization of the crystal persist within a columnar arrangement of mol-ecules along the twofold screw axis and in inter-actions between adjacent col2022-01-01T00:00:00Z2022 Oct2025-04-18T22:36:18.038Z2025-04-07T10:21:51.345ZS-EPMC95358353625010910.1107/S2056989022008647