Information card for entry 2104195

Structure parameters

• Formula: C12 H11 Cl N4 O
• Calculated formula: C12 H11 Cl N4 O
• SMILES: Clc1nc(nc(N(c2ccccc2)C)c1C=O)N
• 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: 6.9938 ± 0.0006 Å
• b: 7.9544 ± 0.001 Å
• c: 10.7507 ± 0.0014 Å
• α: 81.191 ± 0.011°
• β: 82.469 ± 0.012°
• γ: 87.333 ± 0.01°
• Cell volume: 585.71 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No