Crystallography Open Database

Information card for entry 7062487

Preview

Coordinates	7062487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N7 O2
Calculated formula	C24 H21 N7 O2
SMILES	O=N(=O)c1ccc(Nc2n(nc(N/N=C(/c3ccccc3)C)n2)C(=C)c2ccccc2)cc1
Title of publication	Design, synthesis, molecular docking and biological evaluation of 1,2,4-triazole derivatives possessing a hydrazone moiety as anti-breast cancer agents
Authors of publication	Tapera, Michael; Kekeçmuhammed, Hüseyin; Tunc, Cansu Umran; Kutlu, Aybuke Ulku; Çelik, İsmail; Zorlu, Yunus; Aydin, Omer; Sarıpınar, Emin
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	24
Pages of publication	11602 - 11614
a	26.325 ± 0.004 Å
b	8.6403 ± 0.0014 Å
c	22.014 ± 0.004 Å
α	90°
β	117.94 ± 0.002°
γ	90°
Cell volume	4423.6 ± 1.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0939
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
284929 (current)	2023-07-05	cif/ Updating files of 7062487 Original log message: Adding full bibliography for 7062487.cif.	7062487.cif
283846	2023-05-18	cif/ Adding structures of 7062487 via cif-deposit CGI script.	7062487.cif