Information card for entry 2213468

Structure parameters

• Chemical name: Ethyl (4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate
• Formula: C15 H14 N4 O3
• Calculated formula: C15 H14 N4 O3
• SMILES: n1(ncc2c1ncn(c2=O)CC(=O)OCC)c1ccccc1
• Title of publication: Ethyl (4-oxo-1-phenyl-1,4-dihydro-5<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-5-yl)acetate
• Authors of publication: Yathirajan, H. S.; Bindya, S.; Sarojini, B. K.; Narayana, B.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2718 - o2718
• a: 7.5794 ± 0.0008 Å
• b: 11.1125 ± 0.0009 Å
• c: 16.9767 ± 0.0014 Å
• α: 90°
• β: 99.654 ± 0.008°
• γ: 90°
• Cell volume: 1409.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes