Crystallography Open Database

Information card for entry 4027228

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Structure parameters

Formula	C20 H15 Cl2 N3 O
Calculated formula	C20 H15 Cl2 N3 O
SMILES	Clc1ccc(cc1)C(=N)N(c1ccccc1)NC(=O)c1ccc(Cl)cc1
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	9.8152 ± 0.0006 Å
b	10.6246 ± 0.0005 Å
c	17.8012 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1856.35 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	0.836
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.	4027228.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027228.cif
178451	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.	4027228.cif
81300	2013-04-15	cif/ Adding structures of 4027228 via cif-deposit CGI script.	4027228.cif