Crystallography Open Database

Information card for entry 4132977

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Structure parameters

Chemical name	(Cy)(Me)N(C=O)N(H)(quinolin-8-yl)
Formula	C17 H21 N3 O
Calculated formula	C17 H21 N3 O
SMILES	O=C(N(C)C1CCCCC1)Nc1cccc2c1nccc2
Title of publication	Understanding Ni(II)-Mediated C(sp<sup>3</sup>)-H Activation: Tertiary Ureas as Model Substrates.
Authors of publication	Beattie, D. Dawson; Grunwald, Anna C.; Perse, Thibaut; Schafer, Laurel L.; Love, Jennifer A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	39
Pages of publication	12602 - 12610
a	27.062 ± 0.002 Å
b	27.062 ± 0.002 Å
c	10.3516 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	6565.4 ± 1 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132977.cif
242829	2019-11-26	cif/ Adding structures of 4132977 via cif-deposit CGI script.	4132977.cif