Crystallography Open Database

Information card for entry 1503643

Preview

Coordinates	1503643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28.42 Br2 N5 O4.71
Calculated formula	C24 H28.4133 Br2 N5 O4.70833
SMILES	Brc1ccc(C2C3=C(Nc4nc([nH]c(=O)c24)N)/C(=C/c2ccc(Br)cc2)CN(C3)C)cc1.O.O.O.O.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	25.657 ± 0.002 Å
b	25.657 ± 0.002 Å
c	25.657 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	16890 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	201
Hermann-Mauguin space group symbol	P n -3 :2
Hall space group symbol	-P 2ab 2bc 3
Residual factor for all reflections	0.2899
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1503643.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503643.cif
38831	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503643 via cif-deposit CGI script.	1503643.cif