Information card for entry 2012758

Structure parameters

• Common name: pyrazolo[3,4-d]pyrimidine
• Chemical name: 5-benzyl-1,7-dimethyl-4,6-dioxo-4,5,6,7-tetrahydropyrazolo[3,4-d]pyrimidine
• Formula: C14 H14 N4 O2
• Calculated formula: C14 H14 N4 O2
• SMILES: n1(ncc2c(=O)n(c(=O)n(c12)C)Cc1ccccc1)C
• Title of publication: Isomeric pyrazolo[3,4-<i>d</i>]pyrimidine-based molecules: disappearance of dimerization due to interchanged substitutions
• Authors of publication: Avasthi, Kamlakar; Rawat, Diwan S.; Chandra, Tilak; Sharon, Ashoke; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o311 - o313
• a: 7.476 ± 0.001 Å
• b: 8.923 ± 0.001 Å
• c: 10.155 ± 0.001 Å
• α: 76.68 ± 0.01°
• β: 89.08 ± 0.01°
• γ: 80.66 ± 0.01°
• Cell volume: 650.3 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No