Crystallography Open Database

Information card for entry 7115395

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Structure parameters

Formula	C9 H14 N4 O3
Calculated formula	C9 H14 N4 O3
SMILES	O=C(n1nnc(c1)COC)N1CCOCC1
Title of publication	1,2,3-Triazoles from carbonyl azides and alkynes: filling the gap
Authors of publication	Estela Haldon; Eleuterio Alvarez; M. Carmen Nicasio; Pedro J. Perez
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	8978
a	4.7202 ± 0.0003 Å
b	13.9971 ± 0.0008 Å
c	8.1756 ± 0.0006 Å
α	90°
β	92.621 ± 0.002°
γ	90°
Cell volume	539.59 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115395.cif
180267	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/53.	7115395.cif
124272	2014-09-26	cif/ Adding structures of 7115392, 7115393, 7115394, 7115395 via cif-deposit CGI script.	7115395.cif