Information card for entry 2103871

Structure parameters

• Chemical name: 2-amino-6-benzyloxy-4-(N-cyclohexylamino)-5-nitrosopyrimidine
• Formula: C17 H21 N5 O2
• Calculated formula: C17 H21 N5 O2
• SMILES: n1c(N)nc(NC2CCCCC2)c(N=O)c1OCc1ccccc1
• 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: 8.2656 ± 0.0005 Å
• b: 10.6077 ± 0.0006 Å
• c: 10.6743 ± 0.0007 Å
• α: 64.841 ± 0.004°
• β: 71.021 ± 0.003°
• γ: 87.275 ± 0.005°
• Cell volume: 796.56 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1895
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes