Crystallography Open Database

Information card for entry 4031929

4031928 << 4031929 >> 4031930

Preview

Coordinates	4031929.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 Cl2 I N4 O3 S
Calculated formula	C24 H17 Cl2 I N4 O3 S
SMILES	Clc1ccc(C(=C\2C(C(=O)N(S(=O)(=O)c3ccc(Cl)cc3)c3c2cccc3)(CN=N#N)C)\I)cc1
Title of publication	Metal-Free Radical Haloazidation of Benzene-Tethered 1,7-Enynes Leading to Polyfunctionalized 3,4-Dihydroquinolin-2(1H)-ones.
Authors of publication	Wang, Ai-Fang; Zhu, Yi-Long; Wang, Shu-Liang; Hao, Wen-Juan; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	1099 - 1105
a	8.087 ± 0.0008 Å
b	9.6789 ± 0.0009 Å
c	16.5891 ± 0.0015 Å
α	90.513 ± 0.001°
β	103.315 ± 0.002°
γ	92.59 ± 0.001°
Cell volume	1262 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
177266 (current)	2016-03-04	cif/ Adding structures of 4031929 via cif-deposit CGI script.	4031929.cif