Information card for entry 2005787

Structure parameters

• Chemical name: ethyl 2-fluoro-2(p-toluoyl)-3-oxo-3-(p-tolyl)propanoate
• Formula: C20 H19 F O4
• Calculated formula: C20 H19 F O4
• SMILES: Cc1ccc(cc1)C(=O)C(C(=O)OCC)(C(=O)c1ccc(C)cc1)F
• Title of publication: Ethyl 2-Fluoro-3-oxo-2-(<i>p</i>-toluoyl)-3-(<i>p</i>-tolyl)propanoate, C~20~H~19~O~4~F
• Authors of publication: Kim, M.-J.; Shin, J.-C.; Lee, J.-H.; Rhie, D.-Y.; Kim, D.-Y.; Suh, I.-H.; Choi, S.-S.; Jensen, W. P.; Lewis, D. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3127 - 3128
• a: 14.79 ± 0.002 Å
• b: 8.562 ± 0.0012 Å
• c: 14.38 ± 0.003 Å
• α: 90°
• β: 98.853 ± 0.0013°
• γ: 90°
• Cell volume: 1799.3 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 ± 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: 0.146
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections: 0.1321
• Weighted residual factors for significantly intense reflections: 0.1092
• Goodness-of-fit parameter for all reflections: 0.984
• Goodness-of-fit parameter for significantly intense reflections: 1.227
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No