Information card for entry 2204136

Structure parameters

• Common name: 1-Carboxymethylthymine
• Chemical name: 5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-3-acetic acid
• Formula: C7 H8 N2 O4
• Calculated formula: C7 H8 N2 O4
• SMILES: OC(=O)CN1C(=O)NC(=O)C(=C1)C
• Title of publication: 1-(Carboxymethyl)thymine
• Authors of publication: Liu, Miao-Chang; Wen Feng; Ding, Jin-Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1611 - o1612
• a: 5.0372 ± 0.0002 Å
• b: 17.1314 ± 0.0007 Å
• c: 9.2598 ± 0.0004 Å
• α: 90°
• β: 99.476 ± 0.002°
• γ: 90°
• Cell volume: 788.16 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes