Information card for entry 2213359

Structure parameters

• Chemical name: Methyl (4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate
• Formula: C14 H12 N4 O3
• Calculated formula: C14 H12 N4 O3
• SMILES: n1(ncc2c1ncn(c2=O)CC(=O)OC)c1ccccc1
• Title of publication: Methyl (4-oxo-1-phenyl-4,5-dihydro-1<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: o2566 - o2566
• a: 6.8628 ± 0.0008 Å
• b: 7.6128 ± 0.0009 Å
• c: 12.4949 ± 0.0016 Å
• α: 87.036 ± 0.01°
• β: 89.608 ± 0.011°
• γ: 79.973 ± 0.008°
• Cell volume: 641.97 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0959
• 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