Crystallography Open Database

Information card for entry 7152365

Preview

Coordinates	7152365.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Amino-2,8-dimethyl-6<i>H</i>-pyrimido[1,2-<i>a</i>][1,3,5]triazin-6-one
Formula	C8 H9 N5 O
Calculated formula	C8 H9 N5 O
SMILES	O=c1n2c(nc(nc2nc(c1)C)C)N
Title of publication	Regioselective synthesis of pyrimido[1,2-a][1,3,5]triazin-6-ones via reaction of 1-(6-oxo-1,6-dihydropyrimidin-2-yl)guanidines with triethylorthoacetate: observation of an unexpected rearrangement.
Authors of publication	Sachdeva, Nikhil; Dolzhenko, Anton V.; Keung Chui, Wai
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	23
Pages of publication	4586 - 4596
a	11.1369 ± 0.0019 Å
b	18.913 ± 0.003 Å
c	4.0311 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	849.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
180309 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/23.	7152365.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152365.cif
60480	2012-06-14	cif/ Adding structures of 7152365, 7152366, 7152367 via cif-deposit CGI script.	7152365.cif