Information card for entry 2228542

Structure parameters

• Chemical name: Ethyl 1-benzyl-5-{[(isopropylamino)(3-nitrophenoxy)methylidene]amino}- 1<i>H</i>-1,2,3-triazole-4-carboxylate
• Formula: C22 H24 N6 O5
• Calculated formula: C22 H24 N6 O5
• SMILES: c1(ccccc1)Cn1c(c(C(=O)OCC)nn1)/N=C(NC(C)C)/Oc1cc(ccc1)N(=O)=O
• Title of publication: Ethyl 1-benzyl-5-{[(isopropylamino)(3-nitrophenoxy)methylidene]amino}-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: Wang, Hong-Mei; Deng, Shou-Heng; Zeng, Xiao-Hua; Chen, Ping; Cao, Feng-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3207 - o3208
• a: 11.5019 ± 0.0007 Å
• b: 14.5616 ± 0.0009 Å
• c: 14.1758 ± 0.0009 Å
• α: 90°
• β: 106.384 ± 0.001°
• γ: 90°
• Cell volume: 2277.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0885
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes