Crystallography Open Database

Information card for entry 7221545

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Structure parameters

Formula	C17 H16 N4 O2
Calculated formula	C17 H16 N4 O2
SMILES	O(C(=O)c1ccc(n2nnc(c2N)c2ccccc2)cc1)CC
Title of publication	Azide-acetonitrile “click” reaction triggered by Cs2CO3: the atom-economic, high-yielding synthesis of 5-amino-1,2,3-triazoles
Authors of publication	Dhevalapally, Ramachary Buchi; Patoju, Murali Krishna; Peesapati, Sruthi
Journal of publication	RSC Adv.
Year of publication	2015
a	7.6966 ± 0.0011 Å
b	11.8544 ± 0.0018 Å
c	17.34 ± 0.003 Å
α	75.599 ± 0.014°
β	84.866 ± 0.013°
γ	82.605 ± 0.013°
Cell volume	1516.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2733
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221545.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221545.cif
152032	2015-07-14	cif/ Adding structures of 7221545 via cif-deposit CGI script.	7221545.cif