Information card for entry 2007002

Structure parameters

• Common name: (pyrazolo[3,4-d]pyrimidin-1-yl)alkane
• Chemical name: 1,3-bis(5-methyl-6-methylthio-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propane
• Formula: C17 H20 N8 O2 S2
• Calculated formula: C17 H20 N8 O2 S2
• SMILES: S(c1n(C)c(=O)c2c(n1)n(nc2)CCCn1c2nc(SC)n(c(=O)c2cn1)C)C
• Title of publication: A Stacked Pyrazolo[3,4-<i>d</i>]pyrimidine-Based Flexible Molecule
• Authors of publication: Maulik, Prakas R.; Avasthi, Kamlakar; Biswas, Goutam; Biswas, Sampa; Rawat, Diwan S.; Sarkhel, Sanjay; Chandra, Tilak; Bhakuni, D. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 275 - 277
• a: 13.459 ± 0.004 Å
• b: 9.2087 ± 0.0015 Å
• c: 15.883 ± 0.005 Å
• α: 90°
• β: 98.87 ± 0.04°
• γ: 90°
• Cell volume: 1945 ± 0.9 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.1213
• Weighted residual factors for significantly intense reflections: 0.0993
• Goodness-of-fit parameter for all reflections: 0.956
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No