Information card for entry 2012759

Structure parameters

• Common name: pyrazolo[3,4-d]pyrimidine
• Chemical name: 1-benzyl-5,7-dimethyl-4-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)C)Cc1ccccc1
• 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: 12.468 ± 0.001 Å
• b: 7.449 ± 0.001 Å
• c: 15.076 ± 0.002 Å
• α: 90°
• β: 108.94 ± 0.01°
• γ: 90°
• Cell volume: 1324.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1301
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No