{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["66(Pt 5)"],"submitter":["Goh JH"],"pubmed_abstract":["In the title compound, C(26)H(32)FN(5)OS·0.5CH(4)O, the methyl group of the methanol solvent mol-ecule is disordered over two sites with equal occupancies and the solvent is further disordered about a crystallographic twofold rotation axis. The organic mol-ecule exists in a trans configuration with respect to the acyclic C=N bond. An intra-molecular C-H⋯S hydrogen bond generates an S(6) ring motif. The morpholine ring adopts a chair conformation. The essentially planar 1,2,4-triazole ring [maximum deviation = 0.013 (2) Å] forms dihedral angles of 11.21 (10) and 67.53 (11)°, respectively, with the fluoro-phenyl unit and the isobutyl-substituted benzene ring. The crystal structure is stabilized by a weak inter-molecular C-H⋯π inter-action."],"journal":["Acta crystallographica. Section E, Structure reports online"],"pagination":["o1233-4"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC2979111"],"repository":["biostudies-literature"],"pubmed_title":["(E)-4-[(4-Fluoro-benzyl-idene)amino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1-(morpholino-meth-yl)-1H-1,2,4-triazole-5(4H)-thione methanol hemisolvate."],"pmcid":["PMC2979111"],"pubmed_authors":["Fun HK","Goh JH","Kalluraya B","Vinayaka AC"],"additional_accession":[]},"is_claimable":false,"name":"(E)-4-[(4-Fluoro-benzyl-idene)amino]-3-[1-(4-isobutyl-phen-yl)eth-yl]-1-(morpholino-meth-yl)-1H-1,2,4-triazole-5(4H)-thione methanol hemisolvate.","description":"In the title compound, C(26)H(32)FN(5)OS·0.5CH(4)O, the methyl group of the methanol solvent mol-ecule is disordered over two sites with equal occupancies and the solvent is further disordered about a crystallographic twofold rotation axis. The organic mol-ecule exists in a trans configuration with respect to the acyclic C=N bond. An intra-molecular C-H⋯S hydrogen bond generates an S(6) ring motif. The morpholine ring adopts a chair conformation. The essentially planar 1,2,4-triazole ring [maximum deviation = 0.013 (2) Å] forms dihedral angles of 11.21 (10) and 67.53 (11)°, respectively, with the fluoro-phenyl unit and the isobutyl-substituted benzene ring. The crystal structure is stabilized by a weak inter-molecular C-H⋯π inter-action.","dates":{"release":"2010-01-01T00:00:00Z","publication":"2010 Apr","modification":"2025-04-04T14:42:30.638Z","creation":"2019-03-27T00:00:55Z"},"accession":"S-EPMC2979111","cross_references":{"pubmed":["21579255"],"doi":["10.1107/S1600536810015217"]}}