Crystallography Open Database

Information card for entry 1566547

Preview

Coordinates	1566547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H63 Br2 Cl N14 Ni O4
Calculated formula	C60 H63 Br2 Cl N14 Ni O4
SMILES	Brc1ccc2[nH]c3c4[n]([Ni]567([N](N4)=C(c4[n]5cc(cc4)CN4CCOCC4)C)[n]4c5ccccc5c5c(c4N=N6=C(c4[n]7cc(cc4)CN4CCOCC4)C)[nH]c4ccc(Br)cc54)c4ccccc4c3c2c1.O=CN(C)C.O=CN(C)C.[Cl-]
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	9.7632 ± 0.0013 Å
b	15.6735 ± 0.0015 Å
c	19.622 ± 0.002 Å
α	87.172 ± 0.003°
β	75.925 ± 0.005°
γ	85.319 ± 0.004°
Cell volume	2901.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0833
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
273297 (current)	2022-03-04	cif/ Adding structures of 1566547 via cif-deposit CGI script.	1566547.cif