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.
Acta Crystallogr E Crystallogr Commun
; 80(Pt 9): 981-985, 2024 Sep 01.
Article
in En
| MEDLINE
| ID: mdl-39267877
ABSTRACT
In the title compound, C33H29ClN2O2, the two piperidine rings of the di-aza-bicyclo moiety adopt distorted-chair conformations. Inter-molecular C-Hâ¯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 Hâ¯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/6-31â
G(d,p) level and is compared with the experimentally determined mol-ecular structure in the solid state.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Acta Crystallogr E Crystallogr Commun
Year:
2024
Document type:
Article
Country of publication:
United kingdom