Crystallography Open Database

Information card for entry 7127418

Preview

Coordinates	7127418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 N5
Calculated formula	C18 H13 N5
SMILES	n1(nc(nc1c1ccncc1)c1ccncc1)c1ccccc1
Title of publication	A practical base mediated synthesis of 1,2,4-triazoles enabled by a deamination annulation strategy.
Authors of publication	Zhang, Chunyan; Liang, Zuyu; Jia, Xiaofei; Wang, Maorong; Zhang, Guoying; Hu, Mao-Lin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	91
Pages of publication	14215 - 14218
a	18.6944 ± 0.0003 Å
b	5.0904 ± 0.0001 Å
c	15.1667 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1443.29 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
260681 (current)	2021-01-07	cif/ Updating files of 7127418 Original log message: Adding full bibliography for 7127418.cif.	7127418.cif
258434	2020-10-17	cif/ Adding structures of 7127418 via cif-deposit CGI script.	7127418.cif