Information card for entry 2227749

Structure parameters

• Chemical name: 3-Bromo-1-(3-chloropyridin-2-yl)-<i>N</i>-(4-ethoxyphenyl)-1<i>H</i>-pyrazole- 5-carboxamide
• Formula: C17 H14 Br Cl N4 O2
• Calculated formula: C17 H14 Br Cl N4 O2
• SMILES: Brc1nn(c(C(=O)Nc2ccc(OCC)cc2)c1)c1ncccc1Cl
• Title of publication: 3-Bromo-1-(3-chloropyridin-2-yl)-<i>N</i>-(4-ethoxyphenyl)-1<i>H</i>-pyrazole-5-carboxamide
• Authors of publication: Yue, Hai; Dong, Wei-Li; Wang, Run-Ling; Cheng, Xian-Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2961
• a: 16.821 ± 0.003 Å
• b: 10.195 ± 0.002 Å
• c: 10.064 ± 0.002 Å
• α: 90°
• β: 101.09 ± 0.03°
• γ: 90°
• Cell volume: 1693.6 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes