Information card for entry 2240237

Structure parameters

• Chemical name: 1-Methyl-4-methylsulfanyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
• Formula: C7 H8 N4 S
• Calculated formula: C7 H8 N4 S
• SMILES: c1nc(c2c(n1)n(C)nc2)SC
• Title of publication: Crystal structure of 1-methyl-4-methylsulfanyl-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: 12
• Pages of publication: o1281
• a: 7.9309 ± 0.0014 Å
• b: 15.335 ± 0.003 Å
• c: 6.7158 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 816.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes