Crystallography Open Database

Information card for entry 4036475

Preview

Coordinates	4036475.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ethyl 4-hydroxy-5-methyl quinolinium chloride 3-carboxylate
Formula	C13 H14 Cl N O3
Calculated formula	C13 H14 Cl N O3
Title of publication	Quinolone-Hydroxyquinoline Tautomerism in Quinolone 3-Esters. Preserving the 4-Oxoquinoline Structure To Retain Antimalarial Activity.
Authors of publication	Horta, Pedro; Kuş, Nihal; Henriques, Marta Sofia C.; Paixão, José A; Coelho, Lis; Nogueira, Fátima; O'Neill, Paul M; Fausto, Rui; Cristiano, Maria Lurdes Santos
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	24
Pages of publication	12244 - 12257
a	7.2031 ± 0.0005 Å
b	9.4082 ± 0.0005 Å
c	10.7921 ± 0.0007 Å
α	76.882 ± 0.002°
β	77.792 ± 0.003°
γ	71.232 ± 0.002°
Cell volume	666.76 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1271
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1661
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
234744 (current)	2019-11-23	cif/ Adding structures of 4036475 via cif-deposit CGI script.	4036475.cif