Information card for entry 2016382

Structure parameters

• Chemical name: 2-ethylsulfanyl-7-(4-methylphenyl)-4-phenylpyrazolo[1,5-a][1,3,5]triazine
• Formula: C20 H18 N4 S
• Calculated formula: C20 H18 N4 S
• SMILES: CCSc1nc2cc(nn2c(n1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Three 4,7-diaryl-2-ethylsulfanylpyrazolo[1,5-<i>a</i>][1,3,5]triazines
• Authors of publication: Insuasty, Henry; Mier, Paola; Suarez, Gina; Low, John N.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o27 - o30
• a: 4.8076 ± 0.0003 Å
• b: 11.6397 ± 0.0005 Å
• c: 15.501 ± 0.0007 Å
• α: 92.164 ± 0.004°
• β: 96.217 ± 0.005°
• γ: 100.087 ± 0.004°
• Cell volume: 847.56 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes