Crystallography Open Database

Information card for entry 4132906

Preview

Coordinates	4132906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N3 O2
Calculated formula	C18 H17 N3 O2
SMILES	O=C(Nc1ccc(cc1N1CCOCC1)C#C)c1ncccc1
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	6.4918 ± 0.0002 Å
b	15.5506 ± 0.0004 Å
c	15.7687 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1591.87 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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