Information card for entry 2210606

Structure parameters

• Chemical name: 1-Acetonyl-4-(3,5-diethyl-4H-1,2,4-triazol-4-yl)-3-(2-thienylmethyl)-1H- 1,2,4-triazol-5(4H)-one
• Formula: C16 H20 N6 O2 S
• Calculated formula: C16 H20 N6 O2 S
• SMILES: s1c(CC2N(n3c(nnc3CC)CC)C(=O)N(N=2)CC(=O)C)ccc1
• Title of publication: 1-Acetonyl-4-(3,5-diethyl-4<i>H</i>-1,2,4-triazol-4-yl)-3-(2-thienylmethyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Ustabaş, Reşat; Çoruh, Ufuk; Sancak, Kemal; Düg̃dü, Esra; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4265 - o4267
• a: 8.434 ± 0.0009 Å
• b: 9.8963 ± 0.0011 Å
• c: 21.124 ± 0.002 Å
• α: 88.989 ± 0.002°
• β: 86.672 ± 0.002°
• γ: 89.909 ± 0.002°
• Cell volume: 1759.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1222
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes