Crystallography Open Database

Information card for entry 7225088

Preview

Coordinates	7225088.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	<i>N</i>-(2-nitrophenyl)-4-oxo-4<i>H</i>-chromone-3-carboxamide
Formula	C16 H10 N2 O5
Calculated formula	C16 H10 N2 O5
SMILES	o1cc(c(=O)c2ccccc12)C(=O)Nc1c(N(=O)=O)cccc1
Title of publication	Discovery of the first A1 adenosine receptor ligand based on chromone scaffold
Authors of publication	Borges, Fernanda; Cagide-Fagín, Fernando; Reis, Joana; Gaspar, Alexandra; Chavarria, Daniel; Klotz, Karl-Norbert; Vilar, Santiago; Gomes, Lígia R.; Kachler, Sonja; Hripcsak, George; Low, John
Journal of publication	RSC Adv.
Year of publication	2016
a	14.104 ± 0.009 Å
b	12.692 ± 0.008 Å
c	7.34 ± 0.005 Å
α	90°
β	100.065 ± 0.013°
γ	90°
Cell volume	1293.7 ± 1.5 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	0.1077
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182482 (current)	2016-05-04	cif/ Adding structures of 7225088 via cif-deposit CGI script.	7225088.cif