Crystallography Open Database

Information card for entry 7224146

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Structure parameters

Formula	C15 H13 Cu N3 O S
Calculated formula	C15 H13 Cu N3 O S
SMILES	[Cu]12([N](=Cc3c(O2)ccc(c3)C)Cc2[n]1cccc2)N=C=S
Title of publication	Inhibition studies of Helicobacter pylori urease with Schiff base copper(II) complexes
Authors of publication	You, Zhonglu; Liu, Mingyang; Wang, Cunfang; Sheng, Gui-Hua; Zhao, Xinlu; Qu, Dan; Niu, Fang
Journal of publication	RSC Adv.
Year of publication	2016
a	6.9863 ± 0.0004 Å
b	15.379 ± 0.0008 Å
c	13.3498 ± 0.0008 Å
α	90°
β	91.874 ± 0.002°
γ	90°
Cell volume	1433.57 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224146.cif
176225	2016-02-05	cif/ Adding structures of 7224139, 7224140, 7224141, 7224142, 7224143, 7224144, 7224145, 7224146, 7224147 via cif-deposit CGI script.	7224146.cif