Crystallography Open Database

Information card for entry 7218768

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Structure parameters

Formula	C13 H14 N6 O2
Calculated formula	C13 H14 N6 O2
SMILES	c12n(C(C(=C(C)N2)C(=O)OCC)c2ccccn2)nnn1
Title of publication	DNA-binding, molecular docking and apoptotic inducing activity of nickel(II), copper(II) and zinc(II) complexes of pyridine-based tetrazolo[1,5-a]pyrimidine ligands
Authors of publication	Rahiman, Kalilur; Arthi, P.; Reddy, Dastagiri; Sakthivel, Natarajan; arun, Y; Paramasivan Thirumalai, Perumal; haleel, azees; veena, V
Journal of publication	RSC Adv.
Year of publication	2014
a	8.282 ± 0.005 Å
b	9.501 ± 0.005 Å
c	9.604 ± 0.005 Å
α	106.753 ± 0.005°
β	100.835 ± 0.005°
γ	100.556 ± 0.005°
Cell volume	687.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218768.cif
180518	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/87.	7218768.cif
127303	2014-11-14	cif/ Adding structures of 7218768, 7218769, 7218770 via cif-deposit CGI script.	7218768.cif