Information card for entry 7219550

Structure parameters

• Formula: C20 H18 F N5 O S
• Calculated formula: C20 H18 F N5 O S
• SMILES: O(c1nc(c2c(SC)nn(c2n1)c1ccccc1)Nc1ccc(F)cc1)CC
• Title of publication: Tunable Regioselective Synthesis of Pyrazolo[3,4-d]pyrimidine Derivatives via Aza-Wittig Cyclization and Dimroth-type rearrangement
• Authors of publication: Wang, Tao; Xiong, Jun; Wang, Wenjuan; Li, Rou; Tang, Xiaoli; Xiong, Fei
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 20.583 ± 0.003 Å
• b: 15.434 ± 0.003 Å
• c: 13.875 ± 0.002 Å
• α: 90°
• β: 121.671 ± 0.002°
• γ: 90°
• Cell volume: 3751.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1714
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No