Information card for entry 2221880

Structure parameters

• Chemical name: 7-(2,4-Dichlorophenyl)-2-methylsulfanylpyrazolo[1,5-<i>a</i>]pyrimidine- 3-carbonitrile
• Formula: C14 H8 Cl2 N4 S
• Calculated formula: C14 H8 Cl2 N4 S
• SMILES: S(c1nn2c(c3c(Cl)cc(Cl)cc3)ccnc2c1C#N)C
• Title of publication: 7-(2,4-Dichlorophenyl)-2-methylsulfanylpyrazolo[1,5-<i>a</i>]pyrimidine-3-carbonitrile
• Authors of publication: Wen, Li-rong; Xie, Huai-yuan; Wang, Shu-wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1116
• a: 8.23 ± 0.002 Å
• b: 14.656 ± 0.004 Å
• c: 12.667 ± 0.004 Å
• α: 90°
• β: 108.46 ± 0.005°
• γ: 90°
• Cell volume: 1449.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes