Information card for entry 2213753

Structure parameters

• Chemical name: 1-(benzoylmethyl)-4-[(2,4-dichlorobenzylidene)amino]-3-(2-thienylmethyl)- 4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
• Formula: C22 H16 Cl2 N4 O2 S
• Calculated formula: C22 H16 Cl2 N4 O2 S
• SMILES: Clc1ccc(c(c1)Cl)/C=N/n1c(Cc2cccs2)nn(c1=O)CC(=O)c1ccccc1
• Title of publication: 1-(Benzoylmethyl)-4-[(2,4-dichlorobenzylidene)amino]-3-(2-thienylmethyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
• Authors of publication: Ustabaş, Reşat; Çoruh, Ufuk; Sancak, Kemal; Ünver, Yasemin; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2982 - o2983
• a: 10.9045 ± 0.0013 Å
• b: 18.509 ± 0.002 Å
• c: 21.228 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4284.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2328
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes