Crystallography Open Database

Information card for entry 1553044

Preview

Coordinates	1553044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 F3 N2 O2
Calculated formula	C17 H17 F3 N2 O2
SMILES	FC(F)(F)c1cc(C(=O)NC(c2ncccc2)(C)C)c(OC)cc1
Title of publication	Copper(ii)-catalyzed methoxylation of unactivated (hetero)aryl C‒H bonds using a removable bidentate auxiliary
Authors of publication	Yin, Xue-Song; Li, Yi-Chen; Yuan, Jun; Gu, Wen-Jia; Shi, Bing-Feng
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	2
Pages of publication	119
a	10.5428 ± 0.0012 Å
b	16.2625 ± 0.0012 Å
c	10.8624 ± 0.0015 Å
α	90°
β	118.846 ± 0.016°
γ	90°
Cell volume	1631.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
232996 (current)	2019-11-23	cif/ Adding structures of 1553043, 1553044, 1553045 via cif-deposit CGI script.	1553044.cif