Information card for entry 2022950

Structure parameters

• Chemical name: 4-Amino-1-(prop-2-yn-1-yl)pyrimidin-2(1<i>H</i>)-one
• Formula: C7 H7 N3 O
• Calculated formula: C7 H7 N3 O
• Title of publication: Crystal structure, Hirshfeld surface analysis, intermolecular interaction energies, energy frameworks and DFT calculations of 4-amino-1-(prop-2-yn-1-yl)pyrimidin-2(1H)-one
• Authors of publication: Lahyaoui, Mouad; Haoudi, Amal; Kartah, Badr Eddine; Mazzah, Ahmed; Hökelek, Tuncer; Mague, Joel T.; Kandri Rodi, Youssef; Sebbar, Nada Kheira
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 1183 - 1189
• a: 5.3864 ± 0.0006 Å
• b: 18.013 ± 0.002 Å
• c: 7.0112 ± 0.0008 Å
• α: 90°
• β: 96.288 ± 0.004°
• γ: 90°
• Cell volume: 676.17 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1133
• 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: Yes