Information card for entry 2012830

Structure parameters

• Chemical name: 4-(Allylamino)-2-amino-6-benzyloxy-5-nitrosopyrimidine
• Formula: C14 H15 N5 O2
• Calculated formula: C14 H15 N5 O2
• SMILES: n1c(N)nc(NCC=C)c(N=O)c1OCc1ccccc1
• Title of publication: 4-(Allylamino)-2-amino-6-benzyloxy-5-nitrosopyrimidine from synchrotron data at 150K: double chains built from N—H···N, N—H···O, N—H···π(arene) and aromatic π‒π-stacking interactions
• Authors of publication: MacLean, Elizabeth J.; Low, John N.; Quesada, Antonio; Melguizo, Manuel; Nogueras, Manuel; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o442 - o444
• a: 8.0338 ± 0.0006 Å
• b: 24.627 ± 0.002 Å
• c: 7.4087 ± 0.0005 Å
• α: 90°
• β: 106.872 ± 0.002°
• γ: 90°
• Cell volume: 1402.7 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.6867 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes