Information card for entry 2206593

Structure parameters

• Chemical name: 5-Methyl-2-methylsulfanyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Formula: C15 H12 N4 S
• Calculated formula: C15 H12 N4 S
• SMILES: S(c1nn2c(nc(cc2c2ccccc2)C)c1C#N)C
• Title of publication: 5-Methyl-2-methylsulfanyl-7-phenylpyrazolo[1,5-<i>a</i>]pyrimidine-3-carbonitrile
• Authors of publication: Ren, Xue-Ling; Wu, Chao; Li, Hua-Bin; Yang, Hua-Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2506 - o2507
• a: 8.819 ± 0.003 Å
• b: 7.822 ± 0.003 Å
• c: 20.465 ± 0.008 Å
• α: 90°
• β: 96.507 ± 0.007°
• γ: 90°
• Cell volume: 1402.6 ± 0.9 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: 0.1091
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes