{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["78(Pt 10)"],"submitter":["Schinke J"],"pubmed_abstract":["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; C<sub>15</sub>H<sub>12</sub>F<sub>3</sub>NO<sub>4</sub>S}, 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 col"],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pagination":["979-983"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9535835"],"repository":["biostudies-literature"],"pubmed_title":["Crystal structure, PIXEL calculations of inter-molecular inter-action energies and solid-state characterization of the herbicide isoxaflutole."],"pmcid":["PMC9535835"],"pubmed_authors":["Griesser UJ","Schinke J","Gelbrich T"],"additional_accession":[]},"is_claimable":false,"name":"Crystal structure, PIXEL calculations of inter-molecular inter-action energies and solid-state characterization of the herbicide isoxaflutole.","description":"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; C<sub>15</sub>H<sub>12</sub>F<sub>3</sub>NO<sub>4</sub>S}, 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 col","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Oct","modification":"2025-04-18T22:36:18.038Z","creation":"2025-04-07T10:21:51.345Z"},"accession":"S-EPMC9535835","cross_references":{"pubmed":["36250109"],"doi":["10.1107/S2056989022008647"]}}