Crystallography Open Database

Information card for entry 7115392

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Structure parameters

Formula	C13 H14 N4 O2
Calculated formula	C13 H14 N4 O2
SMILES	O=C(n1nnc(c1)c1ccccc1)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	8.1976 ± 0.0005 Å
b	12.7958 ± 0.0007 Å
c	11.9888 ± 0.0006 Å
α	90°
β	104.227 ± 0.001°
γ	90°
Cell volume	1218.99 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	7115392.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.	7115392.cif
124272	2014-09-26	cif/ Adding structures of 7115392, 7115393, 7115394, 7115395 via cif-deposit CGI script.	7115392.cif