Crystallography Open Database

Information card for entry 2023416

2023415 << 2023416 >> 2023417

Preview

Coordinates	2023416.cif
Original IUCr paper	HTML

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
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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
299186 (current)	2025-04-05	cif/ Updating files of 2023416 Original log message: Adding full bibliography for 2023416.cif.	2023416.cif
297862	2025-02-26	cif/ Adding structures of 2023416 via cif-deposit CGI script.	2023416.cif