Information card for entry 2225717

Structure parameters

• Chemical name: Methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
• Formula: C20 H16 F2 O3
• Calculated formula: C20 H16 F2 O3
• SMILES: COC(=O)[C@H]1C(=O)C=C(C[C@@H]1c1ccc(cc1)F)c1ccc(cc1)F.COC(=O)[C@@H]1C(=O)C=C(C[C@H]1c1ccc(cc1)F)c1ccc(cc1)F
• Title of publication: Methyl 4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o864 - o865
• a: 17.3774 ± 0.0005 Å
• b: 9.0629 ± 0.0003 Å
• c: 22.2238 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3500.02 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1052
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes