Information card for entry 2228519

Structure parameters

• Chemical name: 2-Amino-1-(2-carboxylatoethyl)pyrimidin-1-ium monohydrate
• Formula: C7 H11 N3 O3
• Calculated formula: C7 H11 N3 O3
• SMILES: O=C([O-])CC[n+]1c(nccc1)N.O
• Title of publication: 2-Amino-1-(2-carboxylatoethyl)pyrimidin-1-ium monohydrate
• Authors of publication: Sparrow, Christopher R.; Walker, Jr, Edwin H.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3156 - o3157
• a: 10.075 ± 0.002 Å
• b: 15.576 ± 0.005 Å
• c: 10.81 ± 0.003 Å
• α: 90°
• β: 107.741 ± 0.016°
• γ: 90°
• Cell volume: 1615.7 ± 0.8 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes