Crystallography Open Database

Information card for entry 1553267

Preview

Coordinates	1553267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H22 Cl Cu N5 O4 S
Calculated formula	C12 H22 Cl Cu N5 O4 S
SMILES	[Cu]12(Cl)(SC(=N[N]2=Cc2[n]1cc(cc2)CN1CCOCC1)N)[OH2].O.O
Title of publication	New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.
Authors of publication	Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.
Journal of publication	Journal of medicinal chemistry
Year of publication	2019
Journal volume	62
Journal issue	2
Pages of publication	512 - 530
a	9.2626 ± 0.0008 Å
b	9.5087 ± 0.0008 Å
c	11.0617 ± 0.0009 Å
α	89.565 ± 0.002°
β	76.519 ± 0.002°
γ	67.742 ± 0.002°
Cell volume	873.29 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0233
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.0577
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
234028 (current)	2019-11-23	cif/ Adding structures of 1553267 via cif-deposit CGI script.	1553267.cif