Crystallography Open Database

Information card for entry 4511894

Preview

Coordinates	4511894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 N4 O4
Calculated formula	C14 H16 N4 O4
SMILES	C1(=C([O-])N(C(=O)N(C1=O)C)C)c1c(C)[nH+]c2ccccn12.O
Title of publication	Three-Component Reaction of a 2-Aminoazine, a 2-Oxoaldehyde, and a Cyclic 1,3-Dicarbonyl Compound for the Synthesis of Imidazo[1,2-a]azine Derivatives.
Authors of publication	Peshkov, Vsevolod A.; Peshkov, Anatoly A.; Pereshivko, Olga P.; Van Hecke, Kristof; Zamigaylo, Lali L.; Van der Eycken, Erik V.; Gorobets, Nikolay Yu
Journal of publication	ACS combinatorial science
Year of publication	2014
Journal volume	16
Journal issue	10
Pages of publication	535 - 542
a	7.7985 ± 0.0007 Å
b	8.6433 ± 0.0008 Å
c	11.7773 ± 0.0007 Å
α	88.318 ± 0.006°
β	87.011 ± 0.006°
γ	63.972 ± 0.009°
Cell volume	712.35 ± 0.11 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	0.0511
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179665 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18.	4511894.cif
126819	2014-11-11	cif/ Updating files of 4511893, 4511894 Original log message: Adding full bibliography for 4511893--4511894.cif.	4511894.cif
122643	2014-08-31	cif/ Adding structures of 4511894 via cif-deposit CGI script.	4511894.cif