Information card for entry 2240836

Structure parameters

• Chemical name: 2-Amino-4,6-dimethoxypyrimidinium thiophene-2-carboxylate
• Formula: C11 H13 N3 O4 S
• Calculated formula: C11 H13 N3 O4 S
• SMILES: O(c1[nH+]c(nc(OC)c1)N)C.s1cccc1C(=O)[O-]
• Title of publication: Crystal structure of 2-amino-4,6-dimethoxypyrimidinium thiophene-2-carboxylate
• Authors of publication: Rajam, Ammaiyappan; Muthiah, P.T.; Butcher, Ray J.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o479 - o480
• a: 6.7335 ± 0.0003 Å
• b: 7.6307 ± 0.0004 Å
• c: 25.0638 ± 0.001 Å
• α: 90°
• β: 93.928 ± 0.004°
• γ: 90°
• Cell volume: 1284.79 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.186
• 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