Crystallography Open Database

Information card for entry 1520675

1520674 << 1520675 >> 1520676

Preview

Coordinates	1520675.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-imino-2-phenethylisoindolin-1-one
Formula	C16 H14 N2 O
Calculated formula	C16 H14 N2 O
SMILES	O=C1N(CCc2ccccc2)C(=N)c2ccccc12
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	13.4616 ± 0.0003 Å
b	4.959 ± 0.0001 Å
c	19.7696 ± 0.0005 Å
α	90°
β	93.71 ± 0.002°
γ	90°
Cell volume	1316.98 ± 0.05 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
170939 (current)	2015-12-09	cif/ Updating files of 1520675, 1520676 Original log message: Adding full bibliography for 1520675--1520676.cif.	1520675.cif
139658	2015-06-26	cif/ Adding structures of 1520675, 1520676 via cif-deposit CGI script.	1520675.cif