Information card for entry 2239922

Structure parameters

• Chemical name: 4-Allylsulfanyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
• Formula: C8 H8 N4 S
• Calculated formula: C8 H8 N4 S
• Title of publication: Crystal structure of 4-allylsulfanyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
• Authors of publication: El Fal, Mohammed; Ramli, Youssef; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1038
• a: 18.537 ± 0.006 Å
• b: 5.1997 ± 0.0017 Å
• c: 19.059 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1837 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes