Crystallography Open Database

Information card for entry 4027230

Preview

Coordinates	4027230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 N3
Calculated formula	C22 H19 N3
SMILES	c1(ccc(cc1)c1nn(c2ccccc2)nc1c1ccc(cc1)C)C
Title of publication	Copper(II)-Catalyzed Aerobic Oxidative Synthesis of Substituted 1,2,3- and 1,2,4-Triazoles from Bisarylhydrazones via C-H Functionalization/C-C/N-N/C-N Bonds Formation
Authors of publication	Murali Mohan Guru; Tharmalingam Punniyamurthy
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5063 - 5073
a	19.1122 ± 0.0016 Å
b	12.5233 ± 0.001 Å
c	7.4703 ± 0.0006 Å
α	90°
β	100.455 ± 0.004°
γ	90°
Cell volume	1758.3 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.0602
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1.281
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
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027230.cif
81302	2013-04-15	cif/ Adding structures of 4027230 via cif-deposit CGI script.	4027230.cif