Information card for entry 2229027

Structure parameters

• Chemical name: (1<i>RS</i>,6<i>SR</i>)-Ethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
• Formula: C21 H18 F2 O3
• Calculated formula: C21 H18 F2 O3
• SMILES: [C@@H]1(C(=O)OCC)C(=O)C=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1.[C@H]1(C(=O)OCC)C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1ccc(F)cc1
• Title of publication: (1<i>RS</i>,6<i>SR</i>)-Ethyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
• Authors of publication: Dutkiewicz, Grzegorz; Narayana, B.; Veena, K.; Yathirajan, H. S.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o336
• a: 11.062 ± 0.002 Å
• b: 11.675 ± 0.003 Å
• c: 13.854 ± 0.003 Å
• α: 90°
• β: 92.89 ± 0.02°
• γ: 90°
• Cell volume: 1787 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0862
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes