Crystallography Open Database

Information card for entry 4038497

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Structure parameters

Formula	C17 H18 N4 O6
Calculated formula	C17 H18 N4 O6
SMILES	O=C1NC(=O)C(=C([O-])N1)c1n2c([nH+]c1c1ccccc1)cccc2.O.O.O
Title of publication	A Series of Functionalized 5-(2-Arylimidazo[1,2-a]pyridin-3-yl)pyrimidine-2,4(1H,3H)-diones: A Water-Mediated Three-Component Catalyst-Free Protocol Revisited.
Authors of publication	Brahmachari, Goutam; Nayek, Nayana; Karmakar, Indrajit; Nurjamal, Khondekar; Chandra, Swapan K.; Bhowmick, Anindita
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	8.5683 ± 0.001 Å
b	10.3368 ± 0.0012 Å
c	11.1001 ± 0.0013 Å
α	78.658 ± 0.002°
β	75.05 ± 0.002°
γ	77.369 ± 0.002°
Cell volume	916.54 ± 0.19 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	0.0967
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.2035
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038497.cif
253183	2020-06-17	cif/ Adding structures of 4038497 via cif-deposit CGI script.	4038497.cif