Crystallography Open Database

Information card for entry 4132909

Preview

Coordinates	4132909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 Br N4 O2
Calculated formula	C15 H15 Br N4 O2
SMILES	Brc1cc(NC(=O)c2ncccc2)c(nc1)N1CCOCC1
Title of publication	Copper-Catalyzed Electrochemical C-H Amination of Arenes with Secondary Amines.
Authors of publication	Yang, Qi-Liang; Wang, Xiang-Yang; Lu, Jia-Yan; Zhang, Li-Pu; Fang, Ping; Mei, Tian-Sheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	36
Pages of publication	11487 - 11494
a	16.6835 ± 0.001 Å
b	13.0751 ± 0.0007 Å
c	7.3965 ± 0.0005 Å
α	90°
β	105.815 ± 0.002°
γ	90°
Cell volume	1552.39 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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