Information card for entry 2201385

Structure parameters

• Common name: Pyrazolo[3,4-d]pyrimidine
• Chemical name: 1,1'-(butane-1,4-diyl)bis(5-methyl-6-methylthio-4,5-dihydro-1H-pyrazolo[3,4-d] pyrimidin-4-one
• Formula: C18 H22 N8 O2 S2
• Calculated formula: C18 H22 N8 O2 S2
• SMILES: CSc1nc2n(CCCCn3ncc4c3nc(SC)n(c4=O)C)ncc2c(=O)n1C
• Title of publication: Disappearance of inter- and intramolecular stacking due to one-atom addition in `propylene-linker' in a pyrazolo[3,4-<i>d</i>]pyrimidine-based flexible molecule
• Authors of publication: Avasthi, Kamlakar; Farooq, Sheikh M.; Sharon, Ashoke; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o940 - o941
• a: 7.433 ± 0.001 Å
• b: 8.117 ± 0.001 Å
• c: 9.646 ± 0.001 Å
• α: 71.43 ± 0.01°
• β: 72.43 ± 0.01°
• γ: 71.36 ± 0.01°
• Cell volume: 509.61 ± 0.11 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: 0.0443
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes