Information card for entry 2011585

Structure parameters

• Common name: Pyrazolo[3,4-d]pyrimidine
• Chemical name: 1-[4-(4-methoxy-6-methylthio-1H-pyrazolo[3,4-d]pyrimidin-1-yl)butyl]- 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: n1(ncc2c(OC)nc(SC)nc12)CCCCn1ncc2c(=O)n(C)c(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: 31.736 ± 0.007 Å
• b: 8.308 ± 0.002 Å
• c: 17.467 ± 0.004 Å
• α: 90°
• β: 115.12 ± 0.02°
• γ: 90°
• Cell volume: 4169.8 ± 1.8 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: 0.046
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes