Information card for entry 2224273

Structure parameters

• Chemical name: Ethyl 3-bromo-1-(3-chloro-2-pyridyl)-4,5-dihydro-1<i>H</i>-pyrazole-5-carboxylate
• Formula: C11 H11 Br Cl N3 O2
• Calculated formula: C11 H11 Br Cl N3 O2
• SMILES: CCOC(=O)C1CC(=NN1c1ncccc1Cl)Br
• Title of publication: Ethyl 3-bromo-1-(3-chloro-2-pyridyl)-4,5-dihydro-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Chen, Hua; Yang, Huibin; Yu, Haibo; Li, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3267
• a: 11.9977 ± 0.0018 Å
• b: 10.852 ± 0.0017 Å
• c: 20.762 ± 0.003 Å
• α: 90°
• β: 93.388 ± 0.003°
• γ: 90°
• Cell volume: 2698.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0843
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes