Information card for entry 2209506

Structure parameters

• Common name: Kynathrin 4-hydroxy benzoic acid
• Chemical name: 2-Amino-4,6-dimethylpyrimidine‒4-hydroxybenzoic acid (1/1)
• Formula: C13 H15 N3 O3
• Calculated formula: C13 H15 N3 O3
• SMILES: n1c(N)nc(cc1C)C.Oc1ccc(C(=O)O)cc1
• Title of publication: 2-Amino-4,6-dimethylpyrimidine‒4-hydroxybenzoic acid (1/1)
• Authors of publication: Kasthuri Balasubramani; 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: o2907 - o2909
• a: 9.0693 ± 0.0003 Å
• b: 11.1141 ± 0.0004 Å
• c: 12.608 ± 0.0005 Å
• α: 90°
• β: 102.916 ± 0.002°
• γ: 90°
• Cell volume: 1238.7 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.339
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes