Information card for entry 2012716

Structure parameters

• Formula: C12 H12 N4 O2 S
• Calculated formula: C12 H12 N4 O2 S
• SMILES: n1c(SC)nc(N)c(N=O)c1OCc1ccccc1
• Title of publication: 4-Amino-6-benzyloxy-2-(methylsulfanyl)-5-nitrosopyrimidine: hydrogen-bonded dimers linked into π-stacked chains
• Authors of publication: Low, John N.; Quesada, Antonio; Marchal, Antonio; Nogueras, Manuel; Sánchez, Adolfo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o284 - o286
• a: 15.6152 ± 0.001 Å
• b: 9.1842 ± 0.0006 Å
• c: 17.792 ± 0.0011 Å
• α: 90°
• β: 90.83 ± 0.002°
• γ: 90°
• Cell volume: 2551.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No