Information card for entry 2208506

Structure parameters

• Common name: a triazole derivative
• Chemical name: 2-[3-(Methylphenoxymethyl)-5-phenyl-4H-1,2,4-triazol-4-yl]benzoic acid
• Formula: C23 H19 N3 O3
• Calculated formula: C23 H19 N3 O3
• SMILES: n1(c(nnc1c1ccccc1)COc1cc(ccc1)C)c1ccccc1C(=O)O
• Title of publication: 2-[3-(Methylphenoxymethyl)-5-phenyl-4<i>H</i>-1,2,4-triazol-4-yl]benzoic acid
• Authors of publication: Rajnikant; Dinesh; Madhukar Baburao Deshmukh; Anshu Shawney
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1373 - o1374
• a: 13.589 ± 0.009 Å
• b: 18.546 ± 0.006 Å
• c: 16.075 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4051 ± 4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1393
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No