Information card for entry 7220312

Structure parameters

• Common name: pyrazolo[1,5-a]pyrimidine
• Chemical name: 3-bromo-2-methyl-7-tricholomethylpyrazolo[1,5-a]pyrimidine
• Formula: C8 H5 Br Cl3 N3
• Calculated formula: C8 H5 Br Cl3 N3
• SMILES: Brc1c2n(nc1C)c(C(Cl)(Cl)Cl)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: 7.4329 ± 0.0002 Å
• b: 6.7756 ± 0.0002 Å
• c: 11.1667 ± 0.0003 Å
• α: 90°
• β: 90.276 ± 0.001°
• γ: 90°
• Cell volume: 562.37 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No