Information card for entry 2019548

Structure parameters

• Chemical name: 7-[2-(4,6-Dimethylsulfanyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-1-yl)-2-\ methylidenepropyl]-3-methyl-2-methylsulfanyl-3<i>H</i>-pyrrolo[2,3-<i>d</i>]\ pyrimidin-4(7<i>H</i>)-one
• Formula: C19 H21 N7 O S3
• Calculated formula: C19 H21 N7 O S3
• SMILES: CSc1nc(SC)c2c(n1)n(nc2)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: 9.5436 ± 0.0007 Å
• b: 11.5329 ± 0.0008 Å
• c: 21.0042 ± 0.0013 Å
• α: 90°
• β: 107.943 ± 0.003°
• γ: 90°
• Cell volume: 2199.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes