Crystallography Open Database

Information card for entry 1553270

Preview

Coordinates	1553270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 N5 O2 S
Calculated formula	C16 H23 N5 O2 S
SMILES	S=C(N/N=C/c1ncc(cc1)CN1CCOCC1)N1CCOCC1
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	13.3622 ± 0.0018 Å
b	5.8899 ± 0.0006 Å
c	21.414 ± 0.003 Å
α	90°
β	91.631 ± 0.005°
γ	90°
Cell volume	1684.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1061
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
234032 (current)	2019-11-23	cif/ Adding structures of 1553270 via cif-deposit CGI script.	1553270.cif