Information card for entry 2011584

Structure parameters

• Common name: Pyrazolo[3,4-d]pyrimidine
• Chemical name: 1-[4,6-dimethylthio-2H-pyrazolo[3,4-d]pyrimidin-2-yl]-4,6-dimethylthio-1H- pyrazolo[3,4-d]pyrimidine
• Formula: C17 H20 N8 S4
• Calculated formula: C17 H20 N8 S4
• SMILES: n1n(cc2c(SC)nc(SC)nc12)CCCn1ncc2c(SC)nc(SC)nc12
• Title of publication: Disappearance of intramolecular stacking due to one-atom movement or increment of a `propylene linker' in pyrazolo[3,4-<i>d</i>]pyrimidine-based flexible models
• Authors of publication: Maulik, Prakas R.; Avasthi, Kamlakar; Sarkhel, Sanjay; Chandra, Tilak; Rawat, Diwan S.; Logsdon, Brad; Jacobson, Robert A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1361 - 1363
• a: 7.62 ± 0.002 Å
• b: 10.411 ± 0.002 Å
• c: 26.813 ± 0.005 Å
• α: 90°
• β: 97.92 ± 0.02°
• γ: 90°
• Cell volume: 2106.8 ± 0.8 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: 0.0656
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections: 0.836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No