Information card for entry 2012357

Structure parameters

• Common name: pyrazolo[3,4-d]pyrimidin
• Chemical name: 1,1'-(1,3-propanediyl)bis(5-ethyl-6-methylthio-4,5-dihydro-1H- pyrazolo[3,4-d]pyrimidin-4-one)
• Formula: C19 H24 N8 O2 S2
• Calculated formula: C19 H24 N8 O2 S2
• SMILES: S(c1nc2n(ncc2c(=O)n1CC)CCCn1c2nc(SC)n(c(=O)c2cn1)CC)C
• Title of publication: A stacked pyrazolo[3,4-<i>d</i>]pyrimidine-based flexible molecule: the effect on stacking of an ethyl group in comparison with a methyl group
• Authors of publication: Avasthi, Kamlakar; Aswal, Sangeeta; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1324 - 1325
• a: 31.385 ± 0.002 Å
• b: 9.129 ± 0.001 Å
• c: 16.84 ± 0.001 Å
• α: 90°
• β: 115.52°
• γ: 90°
• Cell volume: 4354.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.044
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes