{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["80(Pt 9)"],"submitter":["Divyabharathi S"],"pubmed_abstract":["In the title compound, C<sub>33</sub>H<sub>29</sub>ClN<sub>2</sub>O<sub>2</sub>, the two piperidine rings of the di-aza-bicyclo moiety adopt distorted-chair conformations. Inter-molecular C-H⋯π inter-actions are mainly responsible for the crystal packing. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing (52.3%). The mol-ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6-31 G(d,p) level and is compared with the experimentally determined mol-ecular structure in the solid state."],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pagination":["981-985"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11389677"],"repository":["biostudies-literature"],"pubmed_title":["Crystal structure, Hirshfeld surface analysis, DFT and the mol-ecular docking studies of 3-(2-chloro-acet-yl)-2,4,6,8-tetra-phenyl-3,7-di-azabicyclo-[3.3.1]nonan-9-one."],"pmcid":["PMC11389677"],"pubmed_authors":["Selvanayagam S","Shalo RR","Divyabharathi S","Karthiga AR","Vidhyasagar T","Rajeswari K"],"additional_accession":[]},"is_claimable":false,"name":"Crystal structure, Hirshfeld surface analysis, DFT and the mol-ecular docking studies of 3-(2-chloro-acet-yl)-2,4,6,8-tetra-phenyl-3,7-di-azabicyclo-[3.3.1]nonan-9-one.","description":"In the title compound, C<sub>33</sub>H<sub>29</sub>ClN<sub>2</sub>O<sub>2</sub>, the two piperidine rings of the di-aza-bicyclo moiety adopt distorted-chair conformations. Inter-molecular C-H⋯π inter-actions are mainly responsible for the crystal packing. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing (52.3%). The mol-ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6-31 G(d,p) level and is compared with the experimentally determined mol-ecular structure in the solid state.","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Sep","modification":"2026-04-24T03:23:33.202Z","creation":"2025-04-05T23:45:05.161Z"},"accession":"S-EPMC11389677","cross_references":{"pubmed":["39267877"],"doi":["10.1107/S2056989024008302"]}}