Information card for entry 2229026

Structure parameters

• Chemical name: (1<i>RS</i>,6<i>SR</i>)-Ethyl 4-(4-chlorophenyl)-6-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate toluene hemisolvate
• Formula: C24.5 H22 Cl F O3
• Calculated formula: C24.5 H22 Cl F O3
• SMILES: Cc1ccc(cc1)C.CCOC(=O)[C@H]1C(=O)C=C(C[C@@H]1c1ccc(cc1)F)c1ccc(cc1)Cl.CCOC(=O)[C@@H]1C(=O)C=C(C[C@H]1c1ccc(cc1)F)c1ccc(cc1)Cl
• Title of publication: (1<i>RS</i>,6<i>SR</i>)-Ethyl 4-(4-chlorophenyl)-6-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate toluene hemisolvate
• 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: o334 - o335
• a: 7.572 ± 0.002 Å
• b: 11.259 ± 0.003 Å
• c: 13.362 ± 0.003 Å
• α: 69.42 ± 0.02°
• β: 86.58 ± 0.02°
• γ: 70.98 ± 0.02°
• Cell volume: 1006.3 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes