{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Nesterov VV"],"funding":["NCI NIH HHS"],"pagination":["o760-1"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC3099892"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["67(Pt 4)"],"pubmed_abstract":["In the title mol-ecule, C(20)H(17)Cl(2)NO, the central heterocyclic ring adopts a flattened boat conformation. The dihedral angles between the planar part of this central heterocyclic ring [maximum deviation = 0.004 (1) Å] and the two almost planar side-chain fragments [maximum deviations = 0.015 (1) and 0.019 (1) Å], that include the aromatic ring and bridging atoms, are 18.1 (1) and 18.0 (1)°. In the crystal, pairs of weak inter-molecular C-H⋯O hydrogen bonds link mol-ecules into inversion dimers that form stacks along the a axis. The structure is further stabilized by weak inter-molecular C-H⋯π inter-actions involving the benzene rings."],"journal":["Acta crystallographica. Section E, Structure reports online"],"pubmed_title":["3,5-Bis(4-chloro-benzyl-idene)-1-methyl-piperidin-4-one."],"pmcid":["PMC3099892"],"funding_grant_id":["R01 CA120170"],"pubmed_authors":["Nesterov VN","Sarkisov SS","Shulaev V","Nesterov VV"],"additional_accession":[]},"is_claimable":false,"name":"3,5-Bis(4-chloro-benzyl-idene)-1-methyl-piperidin-4-one.","description":"In the title mol-ecule, C(20)H(17)Cl(2)NO, the central heterocyclic ring adopts a flattened boat conformation. The dihedral angles between the planar part of this central heterocyclic ring [maximum deviation = 0.004 (1) Å] and the two almost planar side-chain fragments [maximum deviations = 0.015 (1) and 0.019 (1) Å], that include the aromatic ring and bridging atoms, are 18.1 (1) and 18.0 (1)°. In the crystal, pairs of weak inter-molecular C-H⋯O hydrogen bonds link mol-ecules into inversion dimers that form stacks along the a axis. The structure is further stabilized by weak inter-molecular C-H⋯π inter-actions involving the benzene rings.","dates":{"release":"2011-01-01T00:00:00Z","publication":"2011 Apr","modification":"2025-04-04T23:27:04.879Z","creation":"2019-03-26T23:59:22Z"},"accession":"S-EPMC3099892","cross_references":{"pubmed":["21754057"],"doi":["10.1107/S1600536811006994"]}}