Information card for entry 2244154

Structure parameters

• Chemical name: 2-(4-Oxo-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-1-yl)acetic acid
• Formula: C7 H6 N4 O3
• Calculated formula: C7 H6 N4 O3
• SMILES: O=c1[nH]cnc2n(ncc12)CC(=O)O
• Title of publication: Crystal structure determination, Hirshfeld surface, crystal void, intermolecular interaction energy analyses, as well as DFT and energy framework calculations of 2-(4-oxo-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-1-yl)acetic acid
• Authors of publication: Irrou, Ezaddine; Elmachkouri, Younesse Ait; Oubella, Ali; Ouchtak, Hassan; Dalbouha, Samira; Mague, Joel T.; Hökelek, Tuncer; El Ghayati, Lhoussaine; Sebbar, Nada Kheira; Taha, Mohamed Labd
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 9
• Pages of publication: 953 - 960
• a: 15.3747 ± 0.0004 Å
• b: 4.6699 ± 0.0001 Å
• c: 23.0423 ± 0.0005 Å
• α: 90°
• β: 103.122 ± 0.001°
• γ: 90°
• Cell volume: 1611.2 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes