Information card for entry 2018807

Structure parameters

• Chemical name: ethyl 3-amino-<i>N</i>-[2-amino-5-formyl-6-(piperidin-4-yl)pyrimidin-4-yl]propionate
• Formula: C15 H23 N5 O3
• Calculated formula: C15 H23 N5 O3
• SMILES: n1c(nc(c(c1N1CCCCC1)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: 8.04 ± 0.004 Å
• b: 10.391 ± 0.003 Å
• c: 10.458 ± 0.008 Å
• α: 109.16 ± 0.03°
• β: 98.19 ± 0.05°
• γ: 103.1 ± 0.03°
• Cell volume: 781.2 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes