Information card for entry 2103868

Structure parameters

• Chemical name: 2-Amino-6-benzyloxy-4-(N-methylamino)-5-nitrosopyrimidine
• Formula: C12 H13 N5 O2
• Calculated formula: C12 H13 N5 O2
• SMILES: n1c(N)nc(NC)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: 7.1122 ± 0.0002 Å
• b: 7.3873 ± 0.0002 Å
• c: 23.3867 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228.74 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes