Crystallography Open Database

Information card for entry 2003478

2003477 << 2003478 >> 2003479

Preview

Coordinates	2003478.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3,5,7-tetramethyl-2,4,6,8(1H,3H,5H,7H)-pyrimido[4,5-g]pteridinetetrone
Formula	C12 H12 N6 O4
Calculated formula	C12 H12 N6 O4
SMILES	CN1c2nc3c(nc2C(=O)N(C1=O)C)N(C)C(=O)N(C3=O)C
Title of publication	Oxidation of 5,6-Diamino-1,3-dimethyluracil by Metal Ions: Structure of 1,3,6,8-Tetramethyl-2,4,7,9(1<i>H</i>,3<i>H</i>,6<i>H</i>,8<i>H</i>)-pyrimido[4,5-<i>g</i>]pteridinetetrone
Authors of publication	Romerosa, A.; Colacio, E.; Suárez-Varela, J.; Avila-Rosón, J. C.; Hidalgo, M. A.; Romero-Garzón, J.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	5
Pages of publication	1005 - 1007
a	15.75 ± 0.003 Å
b	6.112 ± 0.002 Å
c	13.704 ± 0.003 Å
α	90°
β	105.98 ± 0.03°
γ	90°
Cell volume	1268.2 ± 0.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2251
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for all reflections	0.169
Weighted residual factors for significantly intense reflections	0.0526
Goodness-of-fit parameter for significantly intense reflections	2.3091
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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