Information card for entry 2236111

Structure parameters

• Chemical name: 2-Anilino-5,7-dimethylpyrazolo[1,5-<i>a</i>]pyrimidine-3-carbonitrile
• Formula: C15 H13 N5
• Calculated formula: C15 H13 N5
• SMILES: N(c1ccccc1)c1nn2c(nc(cc2C)C)c1C#N
• Title of publication: 2-Anilino-5,7-dimethylpyrazolo[1,5-<i>a</i>]pyrimidine-3-carbonitrile
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Fronczek, Frank R.; El-Remaily, Mahmoud A. A.; Abdelhamid, Antar A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2782 - o2783
• a: 11.2139 ± 0.0004 Å
• b: 10.4347 ± 0.0004 Å
• c: 22.1753 ± 0.0009 Å
• α: 90°
• β: 94.569 ± 0.001°
• γ: 90°
• Cell volume: 2586.57 ± 0.17 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 3
• 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: 0.0636
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes