Information card for entry 2013435

Structure parameters

• Common name: Pyrazolo[3,4-d]pyrimidine
• Chemical name: 4,6-Bis(methylsulfanyl)-1-(4-phenoxybutyl)-1H-pyrazolo[3,4-d]pyrimidine
• Formula: C17 H20 N4 O S2
• Calculated formula: C17 H20 N4 O S2
• SMILES: S(c1c2cnn(c2nc(SC)n1)CCCCOc1ccccc1)C
• Title of publication: 4,6-Bis(methylsulfanyl)-1-(4-phenoxybutyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
• Authors of publication: Avasthi, Kamlakar; Bal, Chandralata; Sharon, Ashoke.; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o494 - o495
• a: 17.966 ± 0.001 Å
• b: 10.089 ± 0.001 Å
• c: 10.055 ± 0.001 Å
• α: 90°
• β: 104.97 ± 0.01°
• γ: 90°
• Cell volume: 1760.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.1045
• 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