Information card for entry 1543460

Structure parameters

• Chemical name: 2-Amino-4-methoxy-6-methylpyrimidinium hydrogen phthalate
• Formula: C14 H15 N3 O5
• Calculated formula: C14 H15 N3 O5
• SMILES: O(c1nc(N)[nH+]c(c1)C)C.[O-]C(=O)c1ccccc1C(=O)O
• Title of publication: 2-Amino-4-methoxy-6-methylpyrimidinium hydrogen phthalate
• Authors of publication: Sangeetha, Ramalingam; Edison, Bellarmin; Thanikasalam, Kanagasabapathy; Kavitha, Savaridasson Jose; Balasubramani, Kasthuri
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 5
• Pages of publication: x160794
• a: 7.3951 ± 0.0004 Å
• b: 9.0021 ± 0.0004 Å
• c: 10.5163 ± 0.0004 Å
• α: 97.298 ± 0.003°
• β: 92.096 ± 0.003°
• γ: 90.4322 ± 0.0018°
• Cell volume: 693.9 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes