Crystallography Open Database

Information card for entry 2205154

2205153 << 2205154 >> 2205155

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Structure parameters

Chemical name	Ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Formula	C9 H14 N2 O2 S
Calculated formula	C9 H14 N2 O2 S
SMILES	S=C1NC(=C(C(N1)C)C(=O)OCC)C
Title of publication	Ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Authors of publication	Zavodnik, Valery E.; Shutalev, Anatoly D.; Gurskaya, Galina V.; Stash, Adam I.; Tsirelson, Vladimir G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	2
Pages of publication	o468 - o470
a	7.296 ± 0.001 Å
b	8.014 ± 0.002 Å
c	10.208 ± 0.002 Å
α	86.97 ± 0.02°
β	70.53 ± 0.02°
γ	73.04 ± 0.02°
Cell volume	537.6 ± 0.2 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 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	0.0468
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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