Information card for entry 2239910

Structure parameters

• Chemical name: 1-Ethylpyrazolo[3,4-<i>d</i>]pyrimidine-4(5<i>H</i>)-thione
• Formula: C7 H8 N4 S
• Calculated formula: C7 H8 N4 S
• SMILES: c1(=S)c2cnn(c2nc[nH]1)CC
• Title of publication: Crystal structure of 1-ethylpyrazolo[3,4-<i>d</i>]pyrimidine-4(5<i>H</i>)-thione
• 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: o1005 - o1006
• a: 4.472 ± 0.004 Å
• b: 5.353 ± 0.004 Å
• c: 17.573 ± 0.012 Å
• α: 90°
• β: 93.71 ± 0.04°
• γ: 90°
• Cell volume: 419.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes