{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["71(Pt 12)"],"submitter":["Kulkarni AD"],"pubmed_abstract":["The asymmetric unit of the titled compound, C22H20FN5S, comprises two independent mol-ecules (A and B), both of which have a trans conformation with respect to the methene C=C [1.342 (2) and 1.335 (2) Å] and the acyclic N=C [1.283 (2) and 1.281 (2) Å] bonds. In mol-ecule A, the triazole ring makes dihedral angles of 55.01 (12) and 18.17 (9)° with the benzene and indole rings, respectively. The corresponding dihedral angles for mol-ecule B are 54.54 (11) and 14.60 (10)°, respectively. In the crystal, mol-ecules are consolidated into -A-B-A-B- chains along [010] via N-H⋯N hydrogen bonds. The chains are further linked into layers parallel to the ac plane via π-π inter-actions involving inversion-related triazole rings [centroid-centroid distances = 3.3436 (11)-3.4792 (13) Å]."],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pagination":["1525-7"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC4719829"],"repository":["biostudies-literature"],"pubmed_title":["Crystal structure of 4-({(1E,2E)-3-[3-(4-fluoro-phen-yl)-1-isopropyl-1H-indol-2-yl]allyl-idene}amino)-1H-1,2,4-triazole-5(4H)-thione."],"pmcid":["PMC4719829"],"pubmed_authors":["Rahman ML","Mohd Yusoff M","Kwong HC","Quah CK","Kulkarni AD"],"additional_accession":[]},"is_claimable":false,"name":"Crystal structure of 4-({(1E,2E)-3-[3-(4-fluoro-phen-yl)-1-isopropyl-1H-indol-2-yl]allyl-idene}amino)-1H-1,2,4-triazole-5(4H)-thione.","description":"The asymmetric unit of the titled compound, C22H20FN5S, comprises two independent mol-ecules (A and B), both of which have a trans conformation with respect to the methene C=C [1.342 (2) and 1.335 (2) Å] and the acyclic N=C [1.283 (2) and 1.281 (2) Å] bonds. In mol-ecule A, the triazole ring makes dihedral angles of 55.01 (12) and 18.17 (9)° with the benzene and indole rings, respectively. The corresponding dihedral angles for mol-ecule B are 54.54 (11) and 14.60 (10)°, respectively. In the crystal, mol-ecules are consolidated into -A-B-A-B- chains along [010] via N-H⋯N hydrogen bonds. The chains are further linked into layers parallel to the ac plane via π-π inter-actions involving inversion-related triazole rings [centroid-centroid distances = 3.3436 (11)-3.4792 (13) Å].","dates":{"release":"2015-01-01T00:00:00Z","publication":"2015 Dec","modification":"2025-04-21T16:22:02.67Z","creation":"2019-03-27T02:07:12Z"},"accession":"S-EPMC4719829","cross_references":{"pubmed":["26870420"],"doi":["10.1107/S205698901502201X"]}}