Information card for entry 2013108

Structure parameters

• Common name: Pyrazolo[3,4-d]pyrimidine
• Chemical name: 1-{5-[4,6-bis(methylsulfanyl)-2H-pyrazolo[3,4-d]pyrimidin-2-yl]pentyl}- 6-methylsulfanyl-4-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
• Formula: C22 H29 N9 S3
• Calculated formula: C22 H29 N9 S3
• SMILES: S(c1nc(c2cnn(c2n1)CCCCCn1nc2c(c1)c(SC)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: 10.1195 ± 0.0008 Å
• b: 11.865 ± 0.001 Å
• c: 12.271 ± 0.001 Å
• α: 70.563 ± 0.007°
• β: 70.092 ± 0.008°
• γ: 73.452 ± 0.007°
• Cell volume: 1281.7 ± 0.2 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: 0.057
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes