Information card for entry 2216293

Structure parameters

• Chemical name: (E)-3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-N-(2,5-dimethylphenyl)- 2,2-dimethylcyclopropanecarboxamide
• Formula: C17 H19 Cl F3 N O
• Calculated formula: C17 H19 Cl F3 N O
• SMILES: Cl/C(=C\[C@H]1C([C@H]1C(=O)Nc1cc(ccc1C)C)(C)C)C(F)(F)F.Cl/C(=C\[C@@H]1C([C@@H]1C(=O)Nc1cc(ccc1C)C)(C)C)C(F)(F)F
• Title of publication: (<i>E</i>)-3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-<i>N</i>-(2,5-dimethylphenyl)-2,2-dimethylcyclopropanecarboxamide
• Authors of publication: Yan, Fan-Yong; Liu, Dong-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4637 - o4637
• a: 16.445 ± 0.003 Å
• b: 9.5147 ± 0.0017 Å
• c: 21.856 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3419.8 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes