Information card for entry 7220308

Structure parameters

• Common name: pyrazolo[1,5-a]pyrimidine
• Chemical name: 2-methyl-7-(pyrid-2-yl)pyrazolo[1,5-a]pyrimidine
• Formula: C12 H10 N4
• Calculated formula: C12 H10 N4
• SMILES: n1n2c(c3ncccc3)ccnc2cc1C
• 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: 4.0774 ± 0.0003 Å
• b: 12.7591 ± 0.0006 Å
• c: 19.5223 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1015.63 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1094
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No