Information card for entry 2228388

Structure parameters

• Chemical name: <i>tert</i>-Butyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate
• Formula: C19 H22 F3 N O4
• Calculated formula: C19 H22 F3 N O4
• SMILES: C[C@H]1CC(=CC(=O)[C@@H]1C(=O)OC(C)(C)C)Nc1ccc(cc1)OC(F)(F)F.C[C@@H]1CC(=CC(=O)[C@H]1C(=O)OC(C)(C)C)Nc1ccc(cc1)OC(F)(F)F
• Title of publication: <i>tert</i>-Butyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate
• Authors of publication: Alexander, Mariano S.; North, Henry; Scott, Kenneth R.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3229
• a: 13.7896 ± 0.0003 Å
• b: 12.082 ± 0.0002 Å
• c: 11.0023 ± 0.0002 Å
• α: 90°
• β: 91.1978 ± 0.0018°
• γ: 90°
• Cell volume: 1832.65 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes