Information card for entry 2103285

Structure parameters

• Chemical name: Ethyl N-(2-amino-6-benzyloxy-5-nitrosopyrimidin-4-yl)-L-phenylalaninate
• Formula: C22 H23 N5 O4
• Calculated formula: C22 H23 N5 O4
• SMILES: n1c(N)nc(N[C@@H](Cc2ccccc2)C(=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: 7.9899 ± 0.0003 Å
• b: 8.4278 ± 0.0003 Å
• c: 17.0042 ± 0.0007 Å
• α: 99.91 ± 0.0012°
• β: 90.561 ± 0.0013°
• γ: 111.488 ± 0.0017°
• Cell volume: 1046.22 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes