Information card for entry 2233160

Structure parameters

• Chemical name: (<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-2-cyano-1-(3-methyl-1-vinyl- 1<i>H</i>-pyrazol-5-yl)vinyl 2,2-dimethylpropanoate
• Formula: C24 H29 N3 O2
• Calculated formula: C24 H29 N3 O2
• SMILES: O(/C(=C(C#N)\c1ccc(cc1)C(C)(C)C)c1n(nc(c1)C)C=C)C(=O)C(C)(C)C
• Title of publication: (<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-2-cyano-1-(3-methyl-1-vinyl-1<i>H</i>-pyrazol-5-yl)vinyl 2,2-dimethylpropanoate
• Authors of publication: Yang, Guiqiu; Wang, Yang; Yu, Haibo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o64
• a: 12.0056 ± 0.0016 Å
• b: 19.283 ± 0.003 Å
• c: 20.183 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4672.4 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes