Information card for entry 2231082

Structure parameters

• Chemical name: 5-(Pyridin-4-ylmethyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin- 4(5<i>H</i>)-one
• Formula: C11 H9 N5 O
• Calculated formula: C11 H9 N5 O
• SMILES: n1cn(c(=O)c2c1[nH]nc2)Cc1ccncc1
• Title of publication: 5-(Pyridin-4-ylmethyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one
• Authors of publication: Alsubari, Abdulsalam; Ramli, Youssef; Essassi, El Mokhtar; Zouihri, Hafid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1926
• a: 4.6371 ± 0.0003 Å
• b: 19.2731 ± 0.001 Å
• c: 5.8593 ± 0.0003 Å
• α: 90°
• β: 102.498 ± 0.002°
• γ: 90°
• Cell volume: 511.24 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes