Crystallography Open Database

Information card for entry 1566544

Preview

Coordinates	1566544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Br Cl Cu N6 O2
Calculated formula	C28 H28 Br Cl Cu N6 O2
SMILES	Brc1ccc2[nH]c3C4=N[N]5[Cu](Cl)(N4Cc4ccccc4c3c2c1)([n]1c(C=5)ccc(c1)CN1CCOCC1)[OH]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	16.1127 ± 0.0006 Å
b	8.9758 ± 0.0003 Å
c	19.2463 ± 0.0007 Å
α	90°
β	103.825 ± 0.0013°
γ	90°
Cell volume	2702.85 ± 0.17 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	0.0394
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
273294 (current)	2022-03-04	cif/ Adding structures of 1566544 via cif-deposit CGI script.	1566544.cif