Crystallography Open Database

Information card for entry 1508341

Preview

Coordinates	1508341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 N7 O7
Calculated formula	C22 H27 N7 O7
SMILES	[NH+](c1ccc(c2nc(N(C)C)cc(N(C)C)c12)C)(C)C.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=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	20.6019 ± 0.0014 Å
b	7.0886 ± 0.0005 Å
c	32.075 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4684.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
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.	1508341.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508341.cif
66322	2012-09-09	cif/ Adding structures of 1508341 via cif-deposit CGI script.	1508341.cif