Information card for entry 2209631

Structure parameters

• Chemical name: 2-amino-4,6-dimethoxypyrimidine‒4-aminobenzoic acid (1/1)
• Formula: C13 H16 N4 O4
• Calculated formula: C13 H16 N4 O4
• SMILES: O(c1nc(nc(OC)c1)N)C.O=C(O)c1ccc(N)cc1
• Title of publication: Hydrogen-bonding patterns in 2-amino-4,6-dimethoxypyrimidine‒4-aminobenzoic acid (1/1)
• Authors of publication: Kaliyaperumal Thanigaimani; Packianathan Thomas Muthiah; Daniel E. Lynch
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2976 - o2978
• a: 6.6358 ± 0.0004 Å
• b: 7.556 ± 0.0005 Å
• c: 27.4226 ± 0.0016 Å
• α: 90°
• β: 94.418 ± 0.002°
• γ: 90°
• Cell volume: 1370.89 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0605
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes