Crystallography Open Database

Information card for entry 1517829

Preview

Coordinates	1517829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 N3
Calculated formula	C20 H15 N3
SMILES	n1(nnc(c1)c1ccccc1)c1c(c2ccccc2)cccc1
Title of publication	I2/TBPB Mediated Oxidative Reaction of N-Tosylhydrazones with Anilines: Practical Construction of 1,4-Disubstituted 1,2,3-Triazoles under Metal-Free and Azide-Free Conditions.
Authors of publication	Cai, Zhong-Jian; Lu, Xin-Mou; Zi, You; Yang, Chao; Shen, Ling-Jie; Li, Jian; Wang, Shun-Yi; Ji, Shun-Jun
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5108 - 5111
a	7.9901 ± 0.0002 Å
b	12.9361 ± 0.0003 Å
c	15.1823 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1569.25 ± 0.07 Å³
Cell temperature	296.7 ± 0.9 K
Ambient diffraction temperature	296.7 ± 0.9 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.1905
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	1517829.cif
124908	2014-10-06	cif/ Updating files of 1517829, 1517830 Original log message: Adding full bibliography for 1517829--1517830.cif.	1517829.cif
124224	2014-09-25	cif/ Adding structures of 1517829 via cif-deposit CGI script.	1517829.cif