Information card for entry 2104189

Structure parameters

• Formula: C9 H13 Cl N4 O
• Calculated formula: C9 H13 Cl N4 O
• SMILES: n1c(N)nc(Cl)c(C=O)c1N(CC)CC
• 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: 11.328 ± 0.003 Å
• b: 8.081 ± 0.0004 Å
• c: 11.3849 ± 0.0012 Å
• α: 90°
• β: 98.709 ± 0.014°
• γ: 90°
• Cell volume: 1030.2 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No