Information card for entry 2011976

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 ų
• 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 Fobs: Yes