Crystallography Open Database

Information card for entry 7250351

Preview

Coordinates	7250351.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3,3-trimethyl-2-oxabicycle[2.2.2] octane-5,8-diol
Formula	C10 H20 O4
Calculated formula	C10 H20 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	15.9487 ± 0.0008 Å
b	7.4063 ± 0.0004 Å
c	9.5158 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1124.01 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	7250351.cif