Information card for entry 7220307

Structure parameters

• Common name: pyrazolo[1,5-a]pyrimidine
• Chemical name: 2-methyl-7-(4-bromophenyl)-pyrazolo[1,5-a]pyrimidine
• Formula: C13 H10 Br N3
• Calculated formula: C13 H10 Br N3
• SMILES: Brc1ccc(cc1)c1n2c(ncc1)cc(n2)C
• 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: 3.9134 ± 0.0001 Å
• b: 10.8096 ± 0.0002 Å
• c: 13.8568 ± 0.0003 Å
• α: 90°
• β: 96.907 ± 0.001°
• γ: 90°
• Cell volume: 581.92 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No