Information card for entry 2231349

Structure parameters

• Chemical name: Ethyl 1-benzyl-3-(4-bromophenyl)-1<i>H</i>-pyrazole-5-carboxylate
• Formula: C19 H17 Br N2 O2
• Calculated formula: C19 H17 Br N2 O2
• SMILES: Brc1ccc(cc1)c1nn(c(c1)C(=O)OCC)Cc1ccccc1
• Title of publication: Ethyl 1-benzyl-3-(4-bromophenyl)-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Jia, Jiong; Yang, He; Ge, Yan Qing; Wang, Jian Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1918
• a: 10.5656 ± 0.0013 Å
• b: 15.3433 ± 0.0019 Å
• c: 11.5706 ± 0.0014 Å
• α: 90°
• β: 111.506 ± 0.002°
• γ: 90°
• Cell volume: 1745.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes