Information card for entry 7220306

Structure parameters

• Common name: pyrazolo[1,5-a]pyrimidine
• Chemical name: 2-methyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
• Formula: C13 H10 F N3
• Calculated formula: C13 H10 F N3
• SMILES: c12cc(C)nn1c(c1ccc(cc1)F)ccn2
• 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: 3.8161 ± 0.0002 Å
• b: 10.6532 ± 0.0005 Å
• c: 25.8317 ± 0.0012 Å
• α: 90°
• β: 90.724 ± 0.003°
• γ: 90°
• Cell volume: 1050.07 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No