Information card for entry 2014402

Structure parameters

• Chemical name: 2-ethylsulfanyl-7-methyl-4-(4-nitrophenyl)pyrazolo[1,5-a][1,3,5]triazine
• Formula: C14 H13 N5 O2 S
• Calculated formula: C14 H13 N5 O2 S
• SMILES: S(c1nc2n(nc(c2)C)c(n1)c1ccc(N(=O)=O)cc1)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: 7.9401 ± 0.0002 Å
• b: 8.8642 ± 0.0003 Å
• c: 11.3717 ± 0.0004 Å
• α: 68.771 ± 0.0017°
• β: 85.792 ± 0.002°
• γ: 72.214 ± 0.002°
• Cell volume: 709.77 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes