Information card for entry 2206069

Structure parameters

• Chemical name: 1-(Benzoylmethyl)-4-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)-3-(2-thienylmethyl)- 1H-1,2,4-triazol-5(4H)-one
• Formula: C19 H18 N6 O2 S
• Calculated formula: C19 H18 N6 O2 S
• SMILES: Cc1n(n2c(nn(c2=O)CC(=O)c2ccccc2)Cc2sccc2)c(C)nn1
• Title of publication: 1-(Benzoylmethyl)-4-(3,5-dimethyl-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: Sancak, Kemal; Çoruh, Ufuk; Ünver, Yasemin; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1785 - o1787
• a: 9.8596 ± 0.001 Å
• b: 23.584 ± 0.002 Å
• c: 8.4499 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1964.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2296
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes