Crystallography Open Database

Information card for entry 7250352

Preview

Coordinates	7250352.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3,3-trimethyl-2-oxabicycle[2.2.2]octane-5-acetyl-8-oxo
Formula	C12 H18 O4
Calculated formula	C12 H18 O4
Title of publication	Supramolecular assembly mediated by hydrogen bonds and weak noncovalent interactions in two eucalyptol derivatives with potential antineoplastic activity: Crystal structure, Hirshfeld surface analysis, DFT calculations and Molecular docking analysis
Authors of publication	Vignesh, Krishnan; Gil, Diego Mauricio; Galvez, Carolina; Piro, Oscar Enrique; Echeverría, Gustavo A.; Thamotharan, Subbiah; Loandos, María H.
Journal of publication	CrystEngComm
Year of publication	2025
a	7.7247 ± 0.0003 Å
b	8.6013 ± 0.0004 Å
c	18.5304 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1231.21 ± 0.09 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation probe	x-ray
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
299477 (current)	2025-05-02	cif/ Adding structures of 7250351, 7250352 via cif-deposit CGI script.	7250352.cif