Information card for entry 2240378

Structure parameters

• Chemical name: 1,5-Dibenzyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4(5<i>H</i>)-thione
• Formula: C19 H16 N4 S
• Calculated formula: C19 H16 N4 S
• SMILES: c1(=S)c2cnn(c2ncn1Cc1ccccc1)Cc1ccccc1
• Title of publication: The crystal structure of 1,5-dibenzyl-1<i>H</i>-pyrazolo[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: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o95 - o96
• a: 4.4953 ± 0.0012 Å
• b: 29.14 ± 0.008 Å
• c: 6.3889 ± 0.0016 Å
• α: 90°
• β: 97.86 ± 0.009°
• γ: 90°
• Cell volume: 829 ± 0.4 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: 0.0745
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes