Information card for entry 2018805

Structure parameters

• Chemical name: Methyl <i>N</i>-{2-amino-6-[benzyl(methyl)amino]-5-formylpyrimidin-4-yl}glycinate
• Formula: C16 H19 N5 O3
• Calculated formula: C16 H19 N5 O3
• SMILES: n1c(nc(c(c1N(Cc1ccccc1)C)C=O)NCC(=O)OC)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: 15.636 ± 0.004 Å
• b: 6.5674 ± 0.0018 Å
• c: 17.336 ± 0.005 Å
• α: 90°
• β: 113.44 ± 0.018°
• γ: 90°
• Cell volume: 1633.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes