Information card for entry 2018804

Structure parameters

• Chemical name: Ethyl 3-amino-<i>N</i>-{2-amino-5-formyl-6-[methyl(phenyl)amino]pyrimidin- 4-yl}propionate
• Formula: C17 H21 N5 O3
• Calculated formula: C17 H21 N5 O3
• SMILES: n1c(nc(c(c1N(C)c1ccccc1)C=O)NCCC(=O)OCC)N
• Title of publication: Six closely related 4,6-disubstituted 2-amino-5-formylpyrimidines: different ring conformations, polarized electronic structures, and hydrogen-bonded assembly in zero, one, two and three dimensions
• Authors of publication: Acosta, Lina M.; Yepes, Andrés F.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 162 - 171
• a: 16.707 ± 0.006 Å
• b: 10.218 ± 0.002 Å
• c: 20.733 ± 0.005 Å
• α: 90°
• β: 105.929 ± 0.019°
• γ: 90°
• Cell volume: 3403.5 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes