Information card for entry 2201946

Structure parameters

• Chemical name: 4-(p-Fluorobenzylamino)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• Formula: C15 H13 F N4 O
• Calculated formula: C15 H13 F N4 O
• SMILES: C1(N(C(=O)NN=1)NCc1ccc(F)cc1)c1ccccc1
• Title of publication: 4-(<i>p</i>-Fluorobenzylamino)-3-phenyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
• Authors of publication: Şamil Işık; Kahveci, Bahattin; Erbil Ag̃ar; Selami Şaşmaz; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o804 - o805
• a: 15.456 ± 0.0019 Å
• b: 6.2183 ± 0.0007 Å
• c: 14.8165 ± 0.0018 Å
• α: 90°
• β: 108.347 ± 0.002°
• γ: 90°
• Cell volume: 1351.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1652
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.749
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes