Crystallography Open Database

Information card for entry 1553271

Preview

Coordinates	1553271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 N5 O S
Calculated formula	C12 H17 N5 O S
SMILES	S=C(N/N=C/c1ncc(cc1)CN1CCOCC1)N
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	11.544 ± 0.003 Å
b	13.204 ± 0.003 Å
c	10.086 ± 0.003 Å
α	90°
β	112.081 ± 0.007°
γ	90°
Cell volume	1424.6 ± 0.7 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0973
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
234033 (current)	2019-11-23	cif/ Adding structures of 1553271 via cif-deposit CGI script.	1553271.cif