Crystallography Open Database

Information card for entry 2205235

2205234 << 2205235 >> 2205236

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Structure parameters

Chemical name	2-Methyl-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-3-ium chloride
Formula	C7 H9 Cl N4 O
Calculated formula	C7 H9 Cl N4 O
SMILES	[Cl-].O=C1Nc2nc([nH+]cc2CN1)C
Title of publication	2-Methyl-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-<i>d</i>]pyrimidin-3-ium chloride, a product of the thermal decomposition of nimustine hydrochloride (ACNU)
Authors of publication	Chernyshev, Ilya V.; Tursina, Anna I.
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	3
Pages of publication	o544 - o546
a	4.877 ± 0.003 Å
b	8.104 ± 0.006 Å
c	11.832 ± 0.007 Å
α	105.6 ± 0.07°
β	91.87 ± 0.07°
γ	102.17 ± 0.07°
Cell volume	438.3 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1478
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	0.969
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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