{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["66(Pt 6)"],"submitter":["Sun CW"],"pubmed_abstract":["In the title compound, C(11)H(15)ClN(6)O(4)S, which belongs to the neonicotinoid class of insecticidally active heterocyclic compounds, the six-membered triazine ring adopts an opened envolope conformation. The planar nitro imine group [dihedral angle between nitro and imine groups = 1.07 (7)°] and the thia-zole ring are oriented at a dihedral angle of 69.62 (8)°. A classical intra-molecular N-H⋯O hydrogen bond is found in the mol-ecular structure. Moreover, one classical inter-molecular N-H⋯N and four non-classical C-H⋯O and C-H⋯N hydrogen bonds are also present in the crystal structure. Besides inter-molecular hydrogen bonds, the Cl atom forms an inter-molecular short contact [3.020 (2) Å] with one of the nitro O atoms."],"journal":["Acta crystallographica. Section E, Structure reports online"],"pagination":["o1457-8"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC2979404"],"repository":["biostudies-literature"],"pubmed_title":["Ethyl 2-{3-[(2-chloro-1,3-thia-zol-5-yl)meth-yl]-4-nitro-imino-1,3,5-triazinan-1-yl}acetate."],"pmcid":["PMC2979404"],"pubmed_authors":["Yang DR","Zhu J","Sun CW","Jin J"],"additional_accession":[]},"is_claimable":false,"name":"Ethyl 2-{3-[(2-chloro-1,3-thia-zol-5-yl)meth-yl]-4-nitro-imino-1,3,5-triazinan-1-yl}acetate.","description":"In the title compound, C(11)H(15)ClN(6)O(4)S, which belongs to the neonicotinoid class of insecticidally active heterocyclic compounds, the six-membered triazine ring adopts an opened envolope conformation. The planar nitro imine group [dihedral angle between nitro and imine groups = 1.07 (7)°] and the thia-zole ring are oriented at a dihedral angle of 69.62 (8)°. A classical intra-molecular N-H⋯O hydrogen bond is found in the mol-ecular structure. Moreover, one classical inter-molecular N-H⋯N and four non-classical C-H⋯O and C-H⋯N hydrogen bonds are also present in the crystal structure. Besides inter-molecular hydrogen bonds, the Cl atom forms an inter-molecular short contact [3.020 (2) Å] with one of the nitro O atoms.","dates":{"release":"2010-01-01T00:00:00Z","publication":"2010 May","modification":"2025-04-26T21:39:01.319Z","creation":"2019-03-27T00:00:23Z"},"accession":"S-EPMC2979404","cross_references":{"pubmed":["21579526"],"doi":["10.1107/S1600536810018878"]}}