Crystallography Open Database

Information card for entry 7160352

Preview

Coordinates	7160352.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-5-oxo-6-(2-oxo-2-phenylethylidene)-1,4,5,6-tetrahydropyrazine-2,3-dicarbonitrile
Formula	C14 H8 N4 O2
Calculated formula	C14 H8 N4 O2
Title of publication	ANRORC type rearrangement/intermolecular cyclocondensation cascade of 5,6-dicyano-3-(2-oxo-2-ethyl)pyrazin-2(1<i>H</i>)-ones with hydrazine hydrate for the synthesis of 2-(pyrazol-3-yl)imidazo[4,5-<i>d</i>]pyridazines.
Authors of publication	Mamedov, Vakhid A.; Galimullina, Venera R.; Qu, Zheng-Wang; Zhu, Hui; Syakaev, Victor V.; Nikolaeva, Dariya V.; Rizvanov, Il'dar Kh; Gubaidullin, Aidar T.; Sinyashin, Oleg G.; Grimme, Stefan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	9
Pages of publication	2180 - 2189
a	13.1843 ± 0.0014 Å
b	12.8448 ± 0.0014 Å
c	6.8879 ± 0.0007 Å
α	90°
β	94.584 ± 0.004°
γ	90°
Cell volume	1162.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0986
Weighted residual factors for significantly intense reflections	0.2134
Weighted residual factors for all reflections included in the refinement	0.2157
Goodness-of-fit parameter for all reflections included in the refinement	1.17
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
299122 (current)	2025-04-05	cif/ Updating files of 7160352, 7160353, 7160354 Original log message: Adding full bibliography for 7160352--7160354.cif.	7160352.cif
297515	2025-01-29	cif/ Adding structures of 7160352, 7160353, 7160354 via cif-deposit CGI script.	7160352.cif