Information card for entry 2104198

Structure parameters

• Formula: C11 H16 Cl N5 O2
• Calculated formula: C11 H16 Cl N5 O2
• SMILES: n1c(N)nc(Cl)c(C=O)c1N1CCN(CC1)CCO
• Title of publication: <i>N</i>^6^-Substituted 2-amino-4-chloro-5-formylpyrimidines: puckered <i>versus</i> planar pyrimidine rings, and hydrogen-bonded aggregation in zero, one, two and three dimensions
• Authors of publication: Cobo, Justo; Trilleras, Jorge; Quiroga, Jairo; Marchal, Antonio; Nogueras, Manuel; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: 596 - 609
• a: 7.2147 ± 0.0006 Å
• b: 8.8563 ± 0.001 Å
• c: 10.2855 ± 0.0012 Å
• α: 84.856 ± 0.01°
• β: 85.296 ± 0.01°
• γ: 79.092 ± 0.007°
• Cell volume: 641.3 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No