Information card for entry 2242280

Structure parameters

• Chemical name: 2-Amino-4-methoxy-6-methylpyrimidinium 2-hydroxybenzoate
• Formula: C13 H15 N3 O4
• Calculated formula: C13 H15 N3 O4
• SMILES: O(c1nc([nH+]c(c1)C)N)C.[O-]C(=O)c1c(O)cccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 2-hydroxybenzoate
• Authors of publication: Jeevaraj, Muthaiah; Sivajeyanthi, Palaniyappan; Edison, Bellarmin; Thanigaimani, Kaliyaperumal; Balasubramani, Kasthuri; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• Pages of publication: 1305 - 1307
• a: 9.4291 ± 0.0012 Å
• b: 15.062 ± 0.0019 Å
• c: 12.1595 ± 0.0011 Å
• α: 90°
• β: 128.252 ± 0.006°
• γ: 90°
• Cell volume: 1356.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1027
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes