Information card for entry 2206398

Structure parameters

• Chemical name: 1-(Carboxymethyl)uracil
• Formula: C6 H6 N2 O4
• Calculated formula: C6 H6 N2 O4
• SMILES: O=C1N(C=CC(=O)N1)CC(=O)O
• Title of publication: 1-(Carboxymethyl)uracil
• Authors of publication: Jing Xiong; Miao-Chang Liu; Ji-Xin Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2665 - o2667
• a: 5.0999 ± 0.0008 Å
• b: 4.6273 ± 0.0008 Å
• c: 15.0106 ± 0.0019 Å
• α: 90°
• β: 107.093 ± 0.005°
• γ: 90°
• Cell volume: 338.58 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No