Crystallography Open Database

Information card for entry 4027229

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Structure parameters

Formula	C22 H18 N4 S2
Calculated formula	C22 H18 N4 S2
SMILES	s1c(ccc1)/C=N/N(c1ccccc1)C(=N\Nc1ccccc1)/c1sccc1
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	9.2005 ± 0.0005 Å
b	12.503 ± 0.0006 Å
c	17.8158 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2049.42 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.1198
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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.	4027229.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.	4027229.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.	4027229.cif
81301	2013-04-15	cif/ Adding structures of 4027229 via cif-deposit CGI script.	4027229.cif