Information card for entry 2013903

Structure parameters

• Chemical name: 2-[1-[(3-fluoro-4-phenyl]ethyl]-6-(2-fluorobenzylidene)thiazolo[3,2-b]- 1,2,4-triazol-5(6H)-one
• Formula: C25 H17 F2 N3 O S
• Calculated formula: C25 H17 F2 N3 O S
• SMILES: S1c2n(nc(n2)C(c2cc(F)c(cc2)c2ccccc2)C)C(=O)C1=Cc1c(cccc1)F
• Title of publication: 6-(2-Fluorobenzylidene)-2-[1-(2-fluoro-4-biphenyl)ethyl]thiazolo[3,2-<i>b</i>][1,2,4]triazol-5(6<i>H</i>)-one
• Authors of publication: Köysal, Yavuz; Işık, Şamil; Dog̃daş, Emine; Tozkoparan, Birsen; Ertan, Mevlüt
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o356 - o357
• a: 24.059 ± 0.003 Å
• b: 54.213 ± 0.005 Å
• c: 6.5223 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8507.1 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.666
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No