Crystallography Open Database

Information card for entry 1503645

Preview

Coordinates	1503645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N4 O1.5
Calculated formula	C28 H28 N4 O1.5
SMILES	n12c(N=c3c(C1c1ccccc1)cn(cc3Cc1ccccc1)C)nc1c2cccc1.OCC.O
Title of publication	Diversity Synthesis of Pyrimido[4,5-b][1,6]naphthyridine and Its Derivatives under Microwave Irradiation
Authors of publication	Han, Zheng-Guo; Zhang, Ge; Jiang, Bo; Ma, Ning; Shi, Feng; Tu, Shu-Jiang
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2009
Journal volume	11
Journal issue	5
Pages of publication	809
a	9.8714 ± 0.0013 Å
b	16.11 ± 0.02 Å
c	16.131 ± 0.002 Å
α	95.159 ± 0.001°
β	103.578 ± 0.002°
γ	91.954 ± 0.001°
Cell volume	2479 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.24
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.1784
Weighted residual factors for all reflections included in the refinement	0.2166
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	1503645.cif
135583	2015-05-05	cif/1-2: Fixing some formulae and Z values	1503645.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503645.cif
38833	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503645 via cif-deposit CGI script.	1503645.cif