Information card for entry 7220304

Structure parameters

• Common name: pyrazolo[1,5-a]pyrimidine
• Chemical name: 2-methyl-5-(4-bromophenyl)-7-trifluoromethylpyrazolo[1,5-a]pyrimidine
• Formula: C14 H9 Br F3 N3
• Calculated formula: C14 H9 Br F3 N3
• SMILES: Brc1ccc(c2nc3n(c(c2)C(F)(F)F)nc(c3)C)cc1
• 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: 4.7574 ± 0.0007 Å
• b: 11.0476 ± 0.0017 Å
• c: 26.177 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1375.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No