Information card for entry 2103872

Structure parameters

• Chemical name: 2-Amino-6-benzyloxy-4-(N-phenylamino)-5-nitrosopyrimidine
• Formula: C17 H15 N5 O2
• Calculated formula: C17 H15 N5 O2
• SMILES: O=Nc1c(nc(nc1OCc1ccccc1)N)Nc1ccccc1
• Title of publication: Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines
• Authors of publication: Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: 263 - 276
• a: 4.7622 ± 0.0003 Å
• b: 5.8123 ± 0.0004 Å
• c: 13.5635 ± 0.0011 Å
• α: 79.851 ± 0.002°
• β: 87.346 ± 0.002°
• γ: 89.692 ± 0.005°
• Cell volume: 369.16 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0744
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes