Crystallography Open Database

Information card for entry 1503859

Preview

Coordinates	1503859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N2 O
Calculated formula	C18 H14 N2 O
SMILES	O=CNC(c1ccccc1)=Cc1nc2c(cccc2)cc1
Title of publication	An unprecedented approach to 4,5-disubstituted pyrimidine derivatives by a ZnCl(2)-catalyzed three-component coupling reaction.
Authors of publication	Sasada, Toshiaki; Kobayashi, Fuminori; Sakai, Norio; Konakahara, Takeo
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	10
Pages of publication	2161 - 2164
a	12.38 ± 0.004 Å
b	7.301 ± 0.003 Å
c	15.108 ± 0.005 Å
α	90°
β	98.533 ± 0.007°
γ	90°
Cell volume	1350.4 ± 0.8 Å³
Cell temperature	299 K
Ambient diffraction temperature	299 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	0.1049
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.181
Weighted residual factors for all reflections included in the refinement	0.2239
Goodness-of-fit parameter for all reflections included in the refinement	0.74
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.	1503859.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503859.cif
39148	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503859 via cif-deposit CGI script.	1503859.cif