biostudies-literatureUnknown80(Pt 9)Divyabharathi SIn the title compound, C₃₃H₂₉ClN₂O₂, 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.Acta crystallographica. Section E, Crystallographic communications981-985https://www.ebi.ac.uk/biostudies/studies/S-EPMC11389677biostudies-literatureCrystal 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.PMC11389677Selvanayagam SShalo RRDivyabharathi SKarthiga ARVidhyasagar TRajeswari KfalseCrystal 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.In the title compound, C₃₃H₂₉ClN₂O₂, 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.2024-01-01T00:00:00Z2024 Sep2026-04-24T03:23:33.202Z2025-04-05T23:45:05.161ZS-EPMC113896773926787710.1107/S2056989024008302