Crystallography Open Database

Information card for entry 1503858

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Structure parameters

Formula	C14 H11 N3 O
Calculated formula	C14 H11 N3 O
SMILES	o1nc(C)cc1c1cncnc1c1ccccc1
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	5.613 ± 0.003 Å
b	9.682 ± 0.005 Å
c	21.629 ± 0.01 Å
α	90°
β	92.403 ± 0.008°
γ	90°
Cell volume	1174.4 ± 1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.1219
Residual factor for significantly intense reflections	0.1099
Weighted residual factors for significantly intense reflections	0.2184
Weighted residual factors for all reflections included in the refinement	0.224
Goodness-of-fit parameter for all reflections included in the refinement	1.311
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1503858.cif
176729	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.	1503858.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503858.cif
39147	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503858 via cif-deposit CGI script.	1503858.cif