Information card for entry 2019546

Structure parameters

• Chemical name: 1-[2-(2,6-Dimethylsulfanyl-9<i>H</i>-purin-9-yl)-2-methylidenepropyl]-4,6-bis(methylsulfanyl)-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
• Formula: C18 H20 N8 S4
• Calculated formula: C18 H20 N8 S4
• SMILES: CSc1nc(SC)c2c(n1)n(cn2)CC(=C)Cn1ncc2c1nc(SC)nc2SC
• Title of publication: Folded conformations due to arene interactions in dissymmetric and symmetric butylidene-linker models based on pyrazolo[3,4-<i>d</i>]pyrimidine, purine and 7-deazapurine
• Authors of publication: Avasthi, Kamlakar; Shukla, Lakshmi; Kant, Ruchir; Ravikumar, Krishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 555 - 561
• a: 9.285 ± 0.004 Å
• b: 9.818 ± 0.004 Å
• c: 13.4 ± 0.006 Å
• α: 98.707 ± 0.007°
• β: 103.08 ± 0.003°
• γ: 109.593 ± 0.004°
• Cell volume: 1086 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes