Crystallography Open Database

Information card for entry 2241522

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Structure parameters

Chemical name	Diethyl 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylate
Formula	C20 H18 N4 O4
Calculated formula	C20 H18 N4 O4
SMILES	c1(C(=O)OCC)nc(c2ccccn2)c(c2ccccn2)nc1C(=O)OCC
Title of publication	Dimethyl and diethyl esters of 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylic acid: a comparison
Authors of publication	Alfonso, Montserrat; Stoeckli-Evans, Helen
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	2
Pages of publication	233 - 237
a	10.2295 ± 0.0006 Å
b	10.2295 ± 0.0006 Å
c	36.281 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3796.5 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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