Information card for entry 2019547

Structure parameters

• Chemical name: 7,7'-(2-Methylidenepropane-1,3-diyl)bis[3-methyl-2-methylsulfanyl-3<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4(7<i>H</i>)-one]
• Formula: C20 H22 N6 O2 S2
• Calculated formula: C20 H22 N6 O2 S2
• SMILES: CSc1nc2n(ccc2c(=O)n1C)CC(=C)Cn1ccc2c1nc(SC)n(c2=O)C
• 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: 9.859 ± 0.002 Å
• b: 13.979 ± 0.004 Å
• c: 29.331 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4042.4 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes