Information card for entry 7220311

Structure parameters

• Common name: pyrazolo[1,5-a]pyrimidine
• Chemical name: 2-methyl-7-tricholoromethyl-5-propylpyrazolo[1,5-a]pyrimidine
• Formula: C11 H12 Cl3 N3
• Calculated formula: C11 H12 Cl3 N3
• SMILES: ClC(Cl)(Cl)c1n2nc(cc2nc(c1)CCC)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: 11.2451 ± 0.0008 Å
• b: 5.8697 ± 0.0004 Å
• c: 20.9201 ± 0.0016 Å
• α: 90°
• β: 104.896 ± 0.005°
• γ: 90°
• Cell volume: 1334.43 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No