Crystallography Open Database

Information card for entry 1553277

Preview

Coordinates	1553277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 Cl Cu N5 O2 S
Calculated formula	C19 H24 Cl Cu N5 O2 S
SMILES	[Cu]12([N](N=C(S1)Nc1ccccc1)=Cc1[n]2cc(cc1)CN1CCOCC1)Cl.OC
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	16.5043 ± 0.0012 Å
b	17.7857 ± 0.0012 Å
c	7.1311 ± 0.0006 Å
α	90°
β	96.241 ± 0.003°
γ	90°
Cell volume	2080.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
234041 (current)	2019-11-23	cif/ Adding structures of 1553277 via cif-deposit CGI script.	1553277.cif