Crystallography Open Database

Information card for entry 4514068

Preview

Coordinates	4514068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 N2 O3 S
Calculated formula	C23 H18 N2 O3 S
SMILES	S(=O)(=O)(c1ccc(NC(=O)c2ncccc2)c2c1cccc2)c1ccc(C)cc1
Title of publication	Copper-Catalyzed Remote C‒H Functionalizations of Naphthylamides through a Coordinating Activation Strategy and Single-Electron-Transfer (SET) Mechanism
Authors of publication	Li, Jun-Ming; Wang, Yong-Heng; Yu, Yang; Wu, Rui-Bo; Weng, Jiang; Lu, Gui
Journal of publication	ACS Catalysis
Year of publication	2017
Pages of publication	2661
a	8.1462 ± 0.0003 Å
b	9.4252 ± 0.0004 Å
c	13.2617 ± 0.0006 Å
α	104.796 ± 0.004°
β	102.654 ± 0.004°
γ	103.208 ± 0.004°
Cell volume	915.85 ± 0.08 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.0605
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194327 (current)	2017-03-18	cif/ Adding structures of 4514068 via cif-deposit CGI script.	4514068.cif