Information card for entry 2012827

Structure parameters

• Chemical name: Ethyl N-[2-benzylamino-6-benzyloxy-5-nitrosopyrimidin-4-yl]glycinate
• Formula: C22 H23 N5 O4
• Calculated formula: C22 H23 N5 O4
• SMILES: n1c(NCc2ccccc2)nc(NCC(=O)OCC)c(N=O)c1OCc1ccccc1
• Title of publication: Ethyl <i>N</i>-(2-benzylamino-6-benzyloxy-5-nitrosopyrimidin-4-yl)glycinate: sheets built from a three-centre N—H···(N,O), and two-centre C—H···O and C—H···π(arene) hydrogen bonds
• Authors of publication: Low, John N.; Glidewell, Christopher; Quesada, Antonio; Nogueras, Manuel; Sánchez, Adolfo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o425 - o427
• a: 15.2278 ± 0.0008 Å
• b: 15.8992 ± 0.0005 Å
• c: 8.5558 ± 0.0003 Å
• α: 90°
• β: 97.586 ± 0.0011°
• γ: 90°
• Cell volume: 2053.31 ± 0.14 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: 0.1684
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes