Information card for entry 2023416

Structure parameters

• Chemical name: 1-[(6-<i>tert</i>-Butyl-2-oxo-2<i>H</i>-chromen-4-yl)methyl]-4,4-dimethylpiperidine-2,6-dione
• Formula: C21 H25 N O4
• Calculated formula: C21 H25 N O4
• SMILES: o1c(=O)cc(c2cc(C(C)(C)C)ccc12)CN1C(=O)CC(CC1=O)(C)C
• Title of publication: 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.
• Authors of publication: Sunitha Kumari, M.; Harish Kumar, M.; Deevith, D. V.; Devarajegowda, H. C.; Palakshamurthy, B. S.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 3
• Pages of publication: 257 - 263
• a: 17.9534 ± 0.0007 Å
• b: 15.8109 ± 0.0007 Å
• c: 14.6429 ± 0.0006 Å
• α: 90°
• β: 113.189 ± 0.002°
• γ: 90°
• Cell volume: 3820.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No