Information card for entry 2238782

Structure parameters

• Chemical name: 4-Benzylsulfanyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
• Formula: C12 H10 N4 S
• Calculated formula: C12 H10 N4 S
• SMILES: c1nc(c2c(n1)[nH]nc2)SCc1ccccc1
• Title of publication: 4-Benzylsulfanyl-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: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1650
• a: 9.4737 ± 0.0003 Å
• b: 5.1709 ± 0.0002 Å
• c: 23.6159 ± 0.0008 Å
• α: 90°
• β: 96.823 ± 0.001°
• γ: 90°
• Cell volume: 1148.69 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No