Information card for entry 2013109

Structure parameters

• Common name: Pyrazolo[3,4-d]pyrimidine
• Chemical name: 6-methylsulfanyl-1-{5-[6-methylsulfanyl-4-(pyrrolidin-1-yl)-2H- pyrazolo[3,4-d]pyrimidin-2-yl]pentyl}-4-(pyrrolidin-1-yl)-1H- pyrazolo[3,4-d]pyrimidine
• Formula: C25 H34 N10 S2
• Calculated formula: C25 H34 N10 S2
• SMILES: S(c1nc(c2cnn(c2n1)CCCCCn1nc2c(c1)c(N1CCCC1)nc(SC)n2)N1CCCC1)C
• Title of publication: Intermolecular stacking in pyrazolo[3,4-<i>d</i>]pyrimidine-based pentamethylene-linked flexible molecules
• Authors of publication: Avasthi, Kamlakar; Farooq, Sheikh M.; Tewari, Ashish K.; Sharon, Ashoke; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o42 - o45
• a: 10.006 ± 0.001 Å
• b: 15.283 ± 0.001 Å
• c: 18.411 ± 0.002 Å
• α: 74.164 ± 0.007°
• β: 89.97 ± 0.009°
• γ: 86.359 ± 0.009°
• Cell volume: 2702.7 ± 0.4 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: 0.109
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes