Information card for entry 2013413

Structure parameters

• Common name: pyrazolo[3,4-d]pyrimidine
• Chemical name: 1,3-bis(4,6-diisopropylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propane
• Formula: C25 H36 N8 S4
• Calculated formula: C25 H36 N8 S4
• Title of publication: A stacked pyrazolo[3,4-<i>d</i>]pyrimidine-based flexible molecule: the effect on stacking of a bulky isopropyl group in comparison with a methyl/ethyl group
• Authors of publication: Avasthi, Kamlakar; Farooq, Sheikh M.; Rawat, Diwan S.; Sharon, Ashoke; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o523 - o524
• a: 21.044 ± 0.002 Å
• b: 8.814 ± 0.001 Å
• c: 18.953 ± 0.002 Å
• α: 90°
• β: 118.07 ± 0.01°
• γ: 90°
• Cell volume: 3101.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes