Information card for entry 2213358

Structure parameters

• Chemical name: Phthalic acid‒4,6-dimethylpyrimidin-2-amine (1/1)
• Formula: C14 H15 N3 O4
• Calculated formula: C14 H15 N3 O4
• SMILES: OC(=O)c1ccccc1C(=O)O.n1c(nc(cc1C)C)N
• Title of publication: Phthalic acid‒4,6-dimethylpyrimidin-2-amine (1/1)
• Authors of publication: Li, Jian; Liang, Zu-Pei; Guo, Huan-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2673 - o2673
• a: 14.472 ± 0.007 Å
• b: 7.083 ± 0.004 Å
• c: 14.563 ± 0.008 Å
• α: 90°
• β: 112.108 ± 0.008°
• γ: 90°
• Cell volume: 1383 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.1023
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes