Crystallography Open Database

Information card for entry 1517827

Preview

Coordinates	1517827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 Cl2 N2
Calculated formula	C19 H12 Cl2 N2
SMILES	Clc1ccc(c2c3c(n(c4c(Cl)cccc4)c2)nccc3)cc1
Title of publication	Rhodium-catalyzed regioselective C-h chlorination of 7-azaindoles using 1,2-dichloroethane.
Authors of publication	Qian, Guangyin; Hong, Xiaohu; Liu, Bingxin; Mao, Hong; Xu, Bin
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	20
Pages of publication	5294 - 5297
a	7.737 ± 0.003 Å
b	10.541 ± 0.004 Å
c	19.242 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1569.3 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P 21 a b
Hall space group symbol	P -2b 2a
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1517827.cif
127238	2014-11-12	cif/ Updating files of 1517827 Original log message: Adding full bibliography for 1517827.cif.	1517827.cif
124222	2014-09-25	cif/ Adding structures of 1517827 via cif-deposit CGI script.	1517827.cif