Information card for entry 2202563

Structure parameters

• Chemical name: 3-Phenyl-5-p-tolyl-4-(3,4,5-trimethoxybenzylamino)-4H-1,2,4-triazole
• Formula: C25 H25 N4 O3
• Calculated formula: C25 H26 N4 O3
• SMILES: O(c1c(cc(cc1OC)CNn1c(nnc1c1ccccc1)c1ccc(cc1)C)OC)C
• Title of publication: 3-Phenyl-5-<i>p</i>-tolyl-4-(3,4,5-trimethoxybenzylamino)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Şamil Işık; B. Can Olcay; Ayşen Ag̃ar; Selami Şaşmaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1535 - o1537
• a: 13.2141 ± 0.0009 Å
• b: 9.8945 ± 0.0005 Å
• c: 17.8861 ± 0.0012 Å
• α: 90°
• β: 97.336 ± 0.005°
• γ: 90°
• Cell volume: 2319.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.2076
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes