Information card for entry 2211222

Structure parameters

• Chemical name: 1-Benzyl-5-[2-(2,3-dichloro-phenyl)-3-isopropyl-isoureido] -1H-1,2,3-triazole-4-carboxylic acid ethyl ester
• Formula: C22 H23 Cl2 N5 O3
• Calculated formula: C22 H23 Cl2 N5 O3
• SMILES: c1(cc(ccc1OC(=N/c1c(C(=O)OCC)nnn1Cc1ccccc1)/NC(C)C)Cl)Cl
• Title of publication: Ethyl 1-benzyl-5-[2-(2,4-dichlorophenyl)-3-isopropylisoureido]-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: Wang, Hong-Mei; Zeng, Xiao-Hua; Hu, Zong-Qiu; Li, Gui-Hua; Tian, Jia-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5174 - o5175
• a: 9.1692 ± 0.0008 Å
• b: 10.1164 ± 0.0009 Å
• c: 25.36 ± 0.002 Å
• α: 90°
• β: 91.639 ± 0.002°
• γ: 90°
• Cell volume: 2351.4 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1016
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes