Crystallography Open Database

Information card for entry 1502633

Preview

Coordinates	1502633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 N4 S2
Calculated formula	C25 H20 N4 S2
SMILES	N1(C/C(=C\c2sccc2)c2nc(N)c(c(c2C1)c1sccc1)C#N)Cc1ccccc1
Title of publication	Diversity Synthesis of N-Substituted 2-Amino-1,6-naphthyridine Derivatives under Microwave Irradiation
Authors of publication	Han, Zheng-Guo; Miao, Chun-Bao; Shi, Feng; Ma, Ning; Zhang, Ge; Tu, Shu-Jiang
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2010
Journal volume	12
Journal issue	1
Pages of publication	16
a	11.0619 ± 0.0012 Å
b	11.2598 ± 0.0013 Å
c	17.5329 ± 0.0019 Å
α	90°
β	93.662 ± 0.001°
γ	90°
Cell volume	2179.3 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.3127
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	0.808
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.	1502633.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502633.cif
35926	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502633 via cif-deposit CGI script.	1502633.cif