Crystallography Open Database

Information card for entry 2011976

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Structure parameters

Chemical name	Methyl 7-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridine-6-carboxylate– dimethyl sulfoxide (1/1)
Formula	C13 H18 N4 O6 S
Calculated formula	C13 H18 N4 O6 S
SMILES	N1(C)C(=O)N(C)C(=O)c2nc(CC(=O)OC)c(O)nc12.S(C)(C)=O
Title of publication	Methyl 7-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridine-6-carboxylate–dimethyl sulfoxide (1/1) forms chains containing O—H···O and C—H···O hydrogen bonds and aromatic π–π-stacking interactions
Authors of publication	Cannon, Debbie; Low, John N.; Cobo, Justo; Molina, Sebastián; Nogueras, Manuel; Sánchez, Adolfo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	5
Pages of publication	608 - 610
a	8.8926 ± 0.0002 Å
b	10.2539 ± 0.0002 Å
c	10.85 ± 0.0004 Å
α	62.2233 ± 0.001°
β	82.4797 ± 0.001°
γ	69.105 ± 0.0014°
Cell volume	817.03 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.061
Residual factor for significantly intense reflections	0.045
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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