Information card for entry 2204099

Structure parameters

• Chemical name: 7-(4-Methylphenyl)pyrazolo[2,3-a]pyrimidine-3-carbonitrile
• Formula: C14 H10 N4
• Calculated formula: C14 H10 N4
• SMILES: n1n2c(nccc2c2ccc(cc2)C)c(c1)C#N
• Title of publication: 7-(4-Methylphenyl)pyrazolo[1,5-<i>a</i>]pyrimidine-3-carbonitrile
• Authors of publication: Li-Rong Wen; Shu-Wen Wang; Hai-Zhen Xu; Xiu-Li Zhang; Ming Li; Jin-Hong Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1294 - o1295
• a: 7.404 ± 0.003 Å
• b: 10.276 ± 0.004 Å
• c: 14.963 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1138.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0873
• 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: Yes