Crystallography Open Database

Information card for entry 1520676

1520675 << 1520676 >> 1520677

Preview

Coordinates	1520676.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-3-(3-(2-(2-cyano-N-methylbenzamido)ethyl)phenyl)acrylic acid
Formula	C20 H18 N2 O3
Calculated formula	C20 H18 N2 O3
SMILES	O=C(N(C)CCc1cccc(c1)/C=C/C(=O)O)c1c(C#N)cccc1
Title of publication	Pd(ii)-catalyzed remote regiodivergent ortho- and meta-C‒H functionalizations of phenylethylamines
Authors of publication	Li, Shangda; Ji, Huafang; Cai, Lei; Li, Gang
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5595
a	33.97 ± 0.016 Å
b	6.299 ± 0.003 Å
c	16.431 ± 0.008 Å
α	90°
β	92.257 ± 0.008°
γ	90°
Cell volume	3513 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
170939 (current)	2015-12-09	cif/ Updating files of 1520675, 1520676 Original log message: Adding full bibliography for 1520675--1520676.cif.	1520676.cif
139658	2015-06-26	cif/ Adding structures of 1520675, 1520676 via cif-deposit CGI script.	1520676.cif