Information card for entry 7220314

Structure parameters

• Common name: pyrazolo[1,5-a]pyrimidine
• Chemical name: 2-methyl-5-p-tolyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
• Formula: C15 H12 F3 N3
• Calculated formula: C15 H12 F3 N3
• SMILES: n1c(c2ccc(cc2)C)cc(n2c1cc(n2)C)C(F)(F)F
• Title of publication: Thermodynamic, energetic, and topological properties of crystal packing of pyrazolo[1,5-a]pyrimidines governed by weak electrostatic intermolecular interactions
• Authors of publication: Frizzo, Clarissa P.; Tier, Aniele Z.; Gindri, Izabelle M.; Meyer, Alexandre R.; Black, Gabrielle; Belladona, Andrei L.; Martins, Marcos A. P.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 4325
• a: 4.8715 ± 0.0002 Å
• b: 11.2655 ± 0.0005 Å
• c: 13.5584 ± 0.0006 Å
• α: 110.225 ± 0.003°
• β: 96.808 ± 0.003°
• γ: 99.835 ± 0.003°
• Cell volume: 675.13 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No