Crystallography Open Database

Information card for entry 1513134

Preview

Coordinates	1513134.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(6-amino-1-(3-chlorophenyl)-5-cyano-3-phenylpyridin-2(1H)-ylidene)-4-methylbenzenesulfonamide
Formula	C29 H27 Cl N4 O3 S
Calculated formula	C29 H27 Cl N4 O3 S
SMILES	S(=O)(=O)(N=c1n(c(N)c(cc1c1ccccc1)C#N)c1cc(Cl)ccc1)c1ccc(cc1)C.O1CCCC1
Title of publication	Copper-Catalyzed Three-Component Reaction: Solvent-Controlled Regioselective Synthesis of 4-Amino- and 6-Amino-2-iminopyridines.
Authors of publication	Zhou, Fenguo; Liu, Xu; Zhang, Ning; Liang, Yongjiu; Zhang, Rui; Xin, Xiaoqing; Dong, Dewen
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5786 - 5789
a	11.8463 ± 0.001 Å
b	13.189 ± 0.0011 Å
c	17.3532 ± 0.0014 Å
α	90°
β	91.8 ± 0.002°
γ	90°
Cell volume	2709.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1255
Residual factor for significantly intense reflections	0.0935
Weighted residual factors for significantly intense reflections	0.2491
Weighted residual factors for all reflections included in the refinement	0.2733
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513134.cif
91717	2013-12-13	cif/ Adding structures of 1513134 via cif-deposit CGI script.	1513134.cif