Crystallography Open Database

Information card for entry 1566546

Preview

Coordinates	1566546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H39 Cl3 Cu N8 O3
Calculated formula	C32 H39 Cl3 Cu N8 O3
SMILES	[Cu]12(Cl)(Cl)[n]3c4ccccc4c4c(c3N[N]1=Cc1[n]2cc(cc1)C[NH+]1CCOCC1)[nH]c1ccccc41.[Cl-].O=CN(C)C.O=CN(C)C
Title of publication	Highly Antiproliferative Latonduine and Indolo[2,3-<i>c</i>]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile.
Authors of publication	Wittmann, Christopher; Bacher, Felix; Enyedy, Eva A.; Dömötör, Orsolya; Spengler, Gabriella; Madejski, Christian; Reynisson, Jóhannes; Arion, Vladimir B.
Journal of publication	Journal of medicinal chemistry
Year of publication	2022
Journal volume	65
Journal issue	3
Pages of publication	2238 - 2261
a	7.2313 ± 0.001 Å
b	9.2604 ± 0.0013 Å
c	14.1201 ± 0.0019 Å
α	78.16 ± 0.006°
β	77.214 ± 0.006°
γ	70.423 ± 0.006°
Cell volume	859.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1154
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1779
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
273296 (current)	2022-03-04	cif/ Adding structures of 1566546 via cif-deposit CGI script.	1566546.cif