Crystallography Open Database

Information card for entry 1553269

Preview

Coordinates	1553269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 Cl Cu N5 O S
Calculated formula	C13 H18 Cl Cu N5 O S
SMILES	[Cu]12(Cl)[n]3cc(ccc3C=[N]1N=C(SC)N2)CN1CCOCC1
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	15.7566 ± 0.0011 Å
b	14.2967 ± 0.0009 Å
c	14.2703 ± 0.001 Å
α	90°
β	92.971 ± 0.003°
γ	90°
Cell volume	3210.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.057
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
234031 (current)	2019-11-23	cif/ Adding structures of 1553269 via cif-deposit CGI script.	1553269.cif