Crystallography Open Database

Information card for entry 7219534

7219533 << 7219534 >> 7219535

Preview

Coordinates	7219534.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2q
Chemical name	ethyl 2-((4-chloro-2-((4-fluorophenyl)ethynyl)phenyl)amino)-2-oxoacetate
Formula	C18 H13 Cl F N O3
Calculated formula	C18 H13 Cl F N O3
SMILES	Clc1cc(C#Cc2ccc(F)cc2)c(NC(=O)C(=O)OCC)cc1
Title of publication	TBHP mediated oxidation of N-2-alkynylphenyl α-amino carbonyl compounds to oxalic amides using visible light photoredox catalysis and their application in the synthesis of 2-aryl indoles
Authors of publication	Liu, Wei; Liu, Sheng; Xie, Hongqi; Qing, Zhixing; Zeng, Jianguo; Cheng, Pi
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	23
Pages of publication	17383
a	14.191 ± 0.002 Å
b	4.4973 ± 0.0007 Å
c	25.988 ± 0.004 Å
α	90°
β	95.57 ± 0.002°
γ	90°
Cell volume	1650.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0986
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
180526 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95.	7219534.cif
131630	2015-02-10	cif/ Adding structures of 7219534 via cif-deposit CGI script.	7219534.cif