Crystallography Open Database

Information card for entry 4036476

Preview

Coordinates	4036476.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Diethyl 2-[(3-methylphenylamino)methylene]malonate
Formula	C15 H19 N O4
Calculated formula	C15 H19 N O4
SMILES	O=C(OCC)C(=CNc1cccc(c1)C)C(=O)OCC
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	7.1677 ± 0.0009 Å
b	8.7831 ± 0.001 Å
c	12.2082 ± 0.0014 Å
α	83.465 ± 0.006°
β	74.368 ± 0.006°
γ	85.537 ± 0.007°
Cell volume	734.43 ± 0.15 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	0.1114
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1864
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234745 (current)	2019-11-23	cif/ Adding structures of 4036476 via cif-deposit CGI script.	4036476.cif