Information card for entry 7204243

Structure parameters

• Chemical name: N-{(Z)-2-[3-methyl-5-phenyl-1-(1,2,4-triazolo[4,3-b]pyridazin-6-yl) -1H-pyrazol-4-yl]ethenyl}benzamide
• Formula: C24 H19 N7 O
• Calculated formula: C24 H19 N7 O
• SMILES: O=C(N/C=C\c1c(n(nc1C)c1nn2cnnc2cc1)c1ccccc1)c1ccccc1
• Title of publication: α,β-Didehydroamino acid derivatives with an isoxazolyl or a pyrazolyl moiety: The effect of substituents and reaction conditions on their stereoselective formation from 2H-pyran-2-ones
• Authors of publication: Lidija Vraniar; Anton Meden; Slovenko Polanc; Marijan Koevar
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 5
• Pages of publication: 675 - 681
• a: 24.895 ± 0.001 Å
• b: 16.481 ± 0.001 Å
• c: 10.298 ± 0.001 Å
• α: 90°
• β: 93.967 ± 0.009°
• γ: 90°
• Cell volume: 4215.1 ± 0.5 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No