Crystal structure, Hirshfeld surface, DFT, mol-ecular docking of 1-[(6-<i>tert</i>-butyl-2-oxo-2<i>H</i>-chromen-4-yl)meth-yl]-4,4-di-methyl-piperidine-2,6-dione and cytotoxic effects on breast cancer (MDA-MB 231), human alveolar basal epithelial (A549) cell lines.

ABSTRACT: The title compound, C₂₁H₂₅NO₄, was synthesized by S_N2 reaction of bromo-methyl coumarin with 4,4-di-methyl-piperidine-2,6-dione. The mol-ecule crystalizes in the monoclinic system with space group C2/c. The coumarin unit is almost planar with a dihedral angle between the aromatic rings of 0.81 (2)° and an r.m.s deviation of 0.042 Å. The piperidine ring adopts a chair conformation with the two methyl groups, one methyl group occupying an axial position and the other an equatorial position, exhibiting maximum stability. In the crystal, C-H⋯O inter-actions lead to the formation of head-to-head dimers with an R ₂ ²(8)graph-set motif and R ₂ ¹(9) and R ₂ ^2</

SUBMITTER: Sunitha Kumari M 

PROVIDER: S-EPMC11891594 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature