Information card for entry 2221714

Structure parameters

• Chemical name: 2-Benzoylmethyl-4-[(2-benzylideneethylidene)amino]-5-(2-thienylmethyl)-\ 2<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-one
• Formula: C24 H20 N4 O2 S
• Calculated formula: C24 H20 N4 O2 S
• SMILES: O=C(c1ccccc1)Cn1nc(n(c1=O)/N=C/C=C/c1ccccc1)Cc1cccs1
• Title of publication: 2-Benzoylmethyl-4-[(2-benzylideneethylidene)amino]-5-(2-thienylmethyl)-2<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-one
• Authors of publication: Ustabaş, Reşat; Ünver, Yasemin; Suleymanoğlu, Nevin; Çoruh, Ufuk; Sancak, Kemal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1006 - o1007
• a: 17.4972 ± 0.0003 Å
• b: 14.7609 ± 0.0003 Å
• c: 8.2724 ± 0.0001 Å
• α: 90°
• β: 96.395 ± 0.001°
• γ: 90°
• Cell volume: 2123.25 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0711
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes