Information card for entry 2103286

Structure parameters

• Chemical name: Ethyl N-(2-benzylamino-6-benzyloxy-5-nitrosopyrimidin-4-yl)-β-alaninate
• Formula: C23 H25 N5 O4
• Calculated formula: C23 H25 N5 O4
• SMILES: n1c(NCc2ccccc2)nc(NCCC(=O)OCC)c(N=O)c1OCc1ccccc1
• Title of publication: Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures
• Authors of publication: Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: 300 - 315
• a: 8.6595 ± 0.0002 Å
• b: 16.3567 ± 0.0004 Å
• c: 16.9014 ± 0.0004 Å
• α: 105.221 ± 0.0013°
• β: 104.696 ± 0.0013°
• γ: 100.372 ± 0.0012°
• Cell volume: 2154.96 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1158
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes