Information card for entry 2222541

Structure parameters

• Chemical name: Ethyl 5-cyano-4-[2-(2,4-dichlorophenoxy)acetamido]-1-phenyl-1<i>H</i>-pyrrole- 3-carboxylate
• Formula: C22 H17 Cl2 N3 O4
• Calculated formula: C22 H17 Cl2 N3 O4
• SMILES: c1(ccc(cc1Cl)Cl)OCC(=O)Nc1c(cn(c1C#N)c1ccccc1)C(=O)OCC
• Title of publication: Ethyl 5-cyano-4-[2-(2,4-dichlorophenoxy)acetamido]-1-phenyl-1<i>H</i>-pyrrole-3-carboxylate
• Authors of publication: Xu, Jing; Sheng, Hui; He, Mei; He, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1950
• a: 32.8846 ± 0.0018 Å
• b: 7.6224 ± 0.0004 Å
• c: 17.2834 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 89.773 ± 0.001°
• Cell volume: 4332.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0886
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes