Information card for entry 2216054

Structure parameters

• Common name: 2-amino-4,6-dimethoxy pyrimidine phthalic acid
• Chemical name: 2-amino-4,6-dimethoxypyrimidine–phthalic acid (1/1)
• Formula: C14 H15 N3 O6
• Calculated formula: C14 H15 N3 O6
• SMILES: O(c1nc(nc(OC)c1)N)C.OC(=O)c1c(cccc1)C(=O)O
• Title of publication: Hydrogen-bonding patterns in 2-amino-4,6-dimethoxypyrimidine–phthalic acid (1/1)
• Authors of publication: Kaliyaperumal Thanigaimani; Packianathan Thomas Muthiah; Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4212 - o4212
• a: 11.2175 ± 0.0003 Å
• b: 7.3323 ± 0.0002 Å
• c: 17.7651 ± 0.0004 Å
• α: 90°
• β: 90.776 ± 0.002°
• γ: 90°
• Cell volume: 1461.05 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0522
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes