Information card for entry 2229030

Structure parameters

• Chemical name: (1<i>RS</i>,6<i>SR</i>)-Ethyl 4-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
• Formula: C21 H17 Cl2 F O3
• Calculated formula: C21 H17 Cl2 F O3
• SMILES: CCOC(=O)[C@@H]1C(=O)C=C(C[C@H]1c1ccc(cc1)F)c1ccc(cc1Cl)Cl.CCOC(=O)[C@H]1C(=O)C=C(C[C@@H]1c1ccc(cc1)F)c1ccc(cc1Cl)Cl
• Title of publication: (1<i>RS</i>,6<i>SR</i>)-Ethyl 4-(2,4-dichlorophenyl)-6-(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: o445 - o446
• a: 32.321 ± 0.005 Å
• b: 5.437 ± 0.002 Å
• c: 22.309 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3920.3 ± 1.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1044
• 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