Information card for entry 2207660

Structure parameters

• Common name: Kynathrin cinnamic acid
• Chemical name: 2-amino-4,6-dimethylpyrimidine–cinnamic acid (1/2)
• Formula: C24 H25 N3 O4
• Calculated formula: C24 H25 N3 O4
• SMILES: O=C(O)/C=C/c1ccccc1.OC(=O)/C=C/c1ccccc1.n1c(N)nc(cc1C)C
• Title of publication: Hydrogen-bonding patterns in 2-amino-4,6-dimethylpyrimidine–cinnamic acid (1/2)
• Authors of publication: Kasthuri Balasubramani; Packianathan Thomas Muthiah; Ramaswamy Karunanandam RajaRam; Balasubramanian Sridhar
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o4203 - o4205
• a: 32.045 ± 0.002 Å
• b: 8.7676 ± 0.0007 Å
• c: 15.9796 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4489.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1576
• 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: No