Information card for entry 7213463

Structure parameters

• Formula: C6 H6 N4 O
• Calculated formula: C6 H6 N4 O
• SMILES: O=C(NC(=C(N)/C#N)/C#N)C
• Title of publication: Synthesis of novel 5-amino-6-ethoxy-2-alkylpyrimidine-4-carbonitriles
• Authors of publication: Al-Azmi, Amal; Booth, Brian L.; Pritchard, Robin G.; Proença, Fernanda J. R. P.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 485
• a: 4.6631 ± 0.001 Å
• b: 17.102 ± 0.002 Å
• c: 9.1625 ± 0.001 Å
• α: 90°
• β: 93.764 ± 0.01°
• γ: 90°
• Cell volume: 729.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1097
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No