Crystallography Open Database

Information card for entry 1508342

Preview

Coordinates	1508342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 N6 O8
Calculated formula	C21 H26 N6 O8
SMILES	[nH+]1c(cc(N(C)C)c2c1c(ccc2N(C)C)C)C.N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-].O
Title of publication	4,5-Bis(dimethylamino)quinolines: Proton Sponge versus Azine Behavior.
Authors of publication	Dyablo, Olga V.; Shmoilova, Elena A.; Pozharskii, Alexander F.; Ozeryanskii, Valery A.; Burov, Oleg N.; Starikova, Zoya A.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	4134 - 4137
a	17.4712 ± 0.0013 Å
b	6.955 ± 0.0005 Å
c	19.6475 ± 0.0014 Å
α	90°
β	108.812 ± 0.002°
γ	90°
Cell volume	2259.9 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1187
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508342.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508342.cif
66323	2012-09-09	cif/ Adding structures of 1508342 via cif-deposit CGI script.	1508342.cif