Information card for entry 2225160

Structure parameters

• Chemical name: 1,3,7-Trimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridine-6-carboxylic acid hemihydrate
• Formula: C10 H11 N4 O4.5
• Calculated formula: C10 H11 N4 O4.5
• SMILES: O.N1(C(=O)N(C(=O)c2nc(c(nc12)C)C(=O)O)C)C
• Title of publication: 1,3,7-Trimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridine-6-carboxylic acid hemihydrate
• Authors of publication: Faure, René; Illán-Cabeza, Nuria A.; Jiménez-Pulido, Sonia B.; Linares-Ordóñez, Fátima M.; Moreno-Carretero, Miguel N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o719 - o720
• a: 15.7328 ± 0.0019 Å
• b: 11.5784 ± 0.0016 Å
• c: 12.4062 ± 0.0018 Å
• α: 90°
• β: 106.113 ± 0.01°
• γ: 90°
• Cell volume: 2171.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0753
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes