Crystallography Open Database

Information card for entry 4028415

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Structure parameters

Formula	C5 H5 N5 O
Calculated formula	C5 H5 N5 O
SMILES	O=c1[nH]c2n(nnn2)c(c1)C
Title of publication	Long-Range 1H-15N J Couplings Providing a Method for Direct Studies of the Structure and Azide-Tetrazole Equilibrium in a Series of Azido-1,2,4-triazines and Azidopyrimidines
Authors of publication	Tatyana S. Shestakova; Zakhar O. Shenkarev; Sergey L. Deev; Oleg N. Chupakhin; Igor A. Khalymbadzha; Vladimir L. Rusinov; Alexander S. Arseniev
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	6975 - 6982
a	5.5792 ± 0.0007 Å
b	7.6582 ± 0.0004 Å
c	14.7901 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	631.93 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4028415.cif
178463	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 4/02/84.	4028415.cif
94602	2014-01-24	cif/ Adding structures of 4028415 via cif-deposit CGI script.	4028415.cif