Information card for entry 2216743

Structure parameters

• Chemical name: Ethyl 1-(2,4-dichlorophenyl)-5-phenyl-1<i>H</i>-pyrazole-3-carboxylate
• Formula: C18 H14 Cl2 N2 O2
• Calculated formula: C18 H14 Cl2 N2 O2
• SMILES: O(CC)C(=O)c1nn(c(c1)c1ccccc1)c1c(Cl)cc(Cl)cc1
• Title of publication: Ethyl 1-(2,4-dichlorophenyl)-5-phenyl-1<i>H</i>-pyrazole-3-carboxylate
• Authors of publication: Machado, Pablo; T. Campos, Patrick; A. Rosa, Fernanda; A. P. Martins, Marcos
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4741 - o4741
• a: 11.2424 ± 0.0002 Å
• b: 15.3773 ± 0.0004 Å
• c: 10.932 ± 0.0002 Å
• α: 90°
• β: 110.902 ± 0.001°
• γ: 90°
• Cell volume: 1765.53 ± 0.07 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0825
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes