Crystallography Open Database

Information card for entry 1542567

Preview

Coordinates	1542567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N3 O
Calculated formula	C21 H17 N3 O
SMILES	O(c1ccc(cc1)c1nc(n(n1)c1ccccc1)c1ccccc1)C
Title of publication	I2-Catalyzed Oxidative Coupling Reactions of Hydrazones and Amines and the Application in the Synthesis of 1,3,5-Trisubstituted 1,2,4-Triazoles.
Authors of publication	Chen, Zhengkai; Li, Hongli; Dong, Weipeng; Miao, Maozhong; Ren, Hongjun
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	1334 - 1337
a	17.9422 ± 0.0011 Å
b	9.9101 ± 0.0007 Å
c	19.1301 ± 0.0011 Å
α	90°
β	99.879 ± 0.005°
γ	90°
Cell volume	3351.1 ± 0.4 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
181461 (current)	2016-04-04	cif/ Updating files of 1542567 Original log message: Adding full bibliography for 1542567.cif.	1542567.cif
176981	2016-02-26	cif/ Adding structures of 1542567 via cif-deposit CGI script.	1542567.cif