Information card for entry 2012911

Structure parameters

• Common name: pyrazolo[3,4-d]pyrimidine
• Chemical name: 1,1'-(1,3-propanediyl)bis(5-benzyl-6-methylthio-4,5-dihydro-1H-pyrazolo [3,4-d]pyrimidine-4-one)
• Formula: C29 H28 N8 O2 S2
• Calculated formula: C29 H28 N8 O2 S2
• SMILES: S(c1n(c(=O)c2cnn(CCCn3ncc4c(=O)n(c(SC)nc34)Cc3ccccc3)c2n1)Cc1ccccc1)C
• Title of publication: A stacked pyrazolo[3,4-<i>d</i>]pyrimidine-based flexible molecule: the effect of a bulky benzyl group on intermolecular stacking in comparison with methyl and ethyl groups
• Authors of publication: Avasthi, Kamlakar; Tewari, Ashish; Rawat, Diwan S.; Sharon, Ashoke; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o494 - o495
• a: 9.15 ± 0.001 Å
• b: 9.491 ± 0.001 Å
• c: 16.839 ± 0.002 Å
• α: 83.01 ± 0.01°
• β: 85.26 ± 0.01°
• γ: 76.39 ± 0.01°
• Cell volume: 1408.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes