Crystallography Open Database

Information card for entry 7243271

Preview

Coordinates	7243271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 Br2 N3
Calculated formula	C20 H17 Br2 N3
SMILES	Brc1cc(N2N(CN(C2)c2ccccc2)c2cc(Br)ccc2)ccc1
Title of publication	Visible-light-promoted decarboxylative addition cyclization of N-aryl glycines and azobenzenes to access 1,2,4-triazolidines
Authors of publication	Yang, Jingya; Song, Menghui; Zhou, Hongyan; Qi, Yanfang; Ma, Ben; Wang, Xi-Cun
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	16
Pages of publication	5806 - 5811
a	14.62006 ± 0.00016 Å
b	5.80584 ± 0.00006 Å
c	22.6165 ± 0.0002 Å
α	90°
β	104.199 ± 0.0011°
γ	90°
Cell volume	1861.08 ± 0.03 Å³
Cell temperature	294.65 ± 0.1 K
Ambient diffraction temperature	294.65 ± 0.1 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	0.0481
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
268820 (current)	2021-09-06	cif/ Updating files of 7243270, 7243271 Original log message: Adding full bibliography for 7243270--7243271.cif.	7243271.cif
267778	2021-07-28	cif/ Adding structures of 7243270, 7243271 via cif-deposit CGI script.	7243271.cif