Information card for entry 2228365

Structure parameters

• Chemical name: (<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-1-(4-chloro-1-ethyl-3-methyl- 1<i>H</i>-pyrazol-5-yl)-2-cyanoethenyl 2,2-dimethylpropanoate
• Formula: C24 H30 Cl N3 O2
• Calculated formula: C24 H30 Cl N3 O2
• SMILES: Clc1c(n(nc1C)CC)C(=C(C#N)\c1ccc(cc1)C(C)(C)C)\OC(=O)C(C)(C)C
• Title of publication: (<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-1-(4-chloro-1-ethyl-3-methyl-1<i>H</i>-pyrazol-5-yl)-2-cyanoethenyl 2,2-dimethylpropanoate
• Authors of publication: Xu, Man; Yu, Haibo; Li, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3271
• a: 9.997 ± 0.002 Å
• b: 9.563 ± 0.002 Å
• c: 12.751 ± 0.003 Å
• α: 90°
• β: 95.008 ± 0.004°
• γ: 90°
• Cell volume: 1214.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes