Crystallography Open Database

Information card for entry 4033862

Preview

Coordinates	4033862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N6 O2 S
Calculated formula	C17 H16 N6 O2 S
SMILES	C(=N\NS(=O)(=O)c1ccc(cc1)C)(/C=N/n1ccnn1)\c1ccccc1
Title of publication	Strategy for Extending the Nitrogen Chain: The Bis(1,2,3-triazole) Formation Reaction from Tosylhydrazones and <i>N</i>-Amino Azole.
Authors of publication	Yang, Hongwei; Huang, Liping; Xu, Minxian; Tang, Yongxing; Wang, Bohan; Cheng, Guangbin
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	17
Pages of publication	10629 - 10634
a	5.9826 ± 0.0005 Å
b	10.7112 ± 0.0011 Å
c	27.094 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1736.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0819
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0824
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
222439 (current)	2019-11-04	cif/ Adding structures of 4033862 via cif-deposit CGI script.	4033862.cif