Crystallography Open Database

Information card for entry 4035502

Preview

Coordinates	4035502.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,3-dimethylpyrimido[4,5-b]quinoline-2,4(1H,3H)-dione
Chemical name	1,3-dimethylpyrimido[4,5-b]quinoline-2,4(1H,3H)-dione
Formula	C13 H11 N3 O2
Calculated formula	C13 H11 N3 O2
SMILES	O=C1N(C(=O)N(c2nc3c(cc12)cccc3)C)C
Title of publication	Synthesis of Pyrimidine Fused Quinolines by Ligand-Free Copper-Catalyzed Domino Reactions.
Authors of publication	Panday, Anoop Kumar; Mishra, Richa; Jana, Asim; Parvin, Tasneem; Choudhury, Lokman H.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	7
Pages of publication	3624 - 3632
a	8.4637 ± 0.0018 Å
b	10.759 ± 0.002 Å
c	12.736 ± 0.002 Å
α	81.726 ± 0.006°
β	82.755 ± 0.006°
γ	79.692 ± 0.006°
Cell volume	1123.1 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.1265
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
226950 (current)	2019-11-11	cif/ Adding structures of 4035502 via cif-deposit CGI script.	4035502.cif