Information card for entry 2014401

Structure parameters

• Chemical name: 2-ethylsulfanyl-7-methyl-4-(4-methylphenyl)pyrazolo[1,5-a][1,3,5]triazine
• Formula: C15 H16 N4 S
• Calculated formula: C15 H16 N4 S
• SMILES: S(c1nc2n(nc(c2)C)c(n1)c1ccc(cc1)C)CC
• Title of publication: Isolated molecules in 2-ethylsulfanyl-7-methyl-4-(4-methylphenyl)pyrazolo[1,5-<i>a</i>][1,3,5]triazine and hydrogen-bonded sheets of <i>R</i>~2~^2^(10), <i>R</i>~2~^2^(16), <i>R</i>~4~^4^(22) and <i>R</i>~4~^4^(24) rings in 2-ethylsulfanyl-7-methyl-4-(4-nitrophenyl)pyrazolo[1,5-<i>a</i>][1,3,5]triazine
• Authors of publication: Insuasty, Henry; Estrada, Martin; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o122 - o124
• a: 16.0941 ± 0.0005 Å
• b: 5.5573 ± 0.0002 Å
• c: 15.2495 ± 0.0005 Å
• α: 90°
• β: 96.2994 ± 0.0017°
• γ: 90°
• Cell volume: 1355.68 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0607
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes