Crystallography Open Database

Information card for entry 7240834

Preview

Coordinates	7240834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 F3 N5 O4
Calculated formula	C19 H18 F3 N5 O4
SMILES	FC(F)(F)Oc1ccc(Nc2nc(nc(n2)N)c2cc(OC)c(OC)c(OC)c2)cc1
Title of publication	Design, synthesis, and biological evaluation of new 6,N2-diaryl-1,3,5-triazine-2,4-diamines as anticancer agents selectively targeting triple negative breast cancer cells
Authors of publication	Junaid, Ahmad; Lim, Felicia Phei Lin; Tiekink, Edward R. T.; Dolzhenko, Anton V.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	43
Pages of publication	25517 - 25528
a	7.2212 ± 0.0002 Å
b	10.9597 ± 0.0003 Å
c	13.4202 ± 0.0003 Å
α	104.412 ± 0.002°
β	99.253 ± 0.002°
γ	108.517 ± 0.002°
Cell volume	941.58 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1719
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258019 (current)	2020-10-06	cif/ Updating files of 7240834 Original log message: Adding full bibliography for 7240834.cif.	7240834.cif
254051	2020-07-07	cif/ Adding structures of 7240834 via cif-deposit CGI script.	7240834.cif