Crystallography Open Database

Information card for entry 4026661

Preview

Structure parameters

Formula	C22 H19 N3 O
Calculated formula	C22 H19 N3 O
SMILES	n1nn(cc1c1ccccc1)[C@@H](c1ccccc1)[C@@H](O)c1ccccc1.n1nn(cc1c1ccccc1)[C@H](c1ccccc1)[C@H](O)c1ccccc1
Title of publication	Multicomponent Click Synthesis of 1,2,3-Triazoles from Epoxides in Water Catalyzed by Copper Nanoparticles on Activated Carbon
Authors of publication	Francisco Alonso; Yanina Moglie; Gabriel Radivoy; Miguel Yus
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8394 - 8405
a	16.039 ± 0.004 Å
b	5.6742 ± 0.0014 Å
c	19.697 ± 0.005 Å
α	90°
β	90.295 ± 0.004°
γ	90°
Cell volume	1792.6 ± 0.8 Å³
Cell temperature	298 ± 1 K
Ambient diffraction temperature	298 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2349
Residual factor for significantly intense reflections	0.0886
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.2016
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026661.cif
178445	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 4/02/66.	4026661.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026661.cif
39858	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026661 via cif-deposit CGI script.	4026661.cif