Crystallography Open Database

Information card for entry 1566550

Preview

Coordinates	1566550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 N2 O2
Calculated formula	C12 H16 N2 O2
SMILES	n1c(ccc(c1)CN1CCOCC1)C(=O)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	7.7366 ± 0.0008 Å
b	7.9072 ± 0.0008 Å
c	10.7395 ± 0.0011 Å
α	99.872 ± 0.004°
β	102.594 ± 0.004°
γ	113.64 ± 0.004°
Cell volume	562.21 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
273300 (current)	2022-03-04	cif/ Adding structures of 1566550 via cif-deposit CGI script.	1566550.cif