Information card for entry 7219549

Structure parameters

• Formula: C19 H16 F N5 O S
• Calculated formula: C19 H16 F N5 O S
• SMILES: S(c1c2c(n(c(OC)nc2n(c2ccccc2)n1)c1ccc(F)cc1)=N)C
• 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: 10.0942 ± 0.0009 Å
• b: 11.4047 ± 0.0011 Å
• c: 17.12 ± 0.0016 Å
• α: 108.243 ± 0.001°
• β: 95.587 ± 0.001°
• γ: 98.501 ± 0.001°
• Cell volume: 1829.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No