Information card for entry 2021225

Structure parameters

• Common name: Diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]malonate
• Chemical name: Diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate
• Formula: C18 H23 F O5
• Calculated formula: C18 H23 F O5
• SMILES: Fc1ccc(cc1)C(=O)CC(C)(C)C(C(=O)OCC)C(=O)OCC
• Title of publication: Crystal structure and Hirshfeld surface analysis of diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]malonate
• Authors of publication: Chandrashekharappa, Sandeep; Bairagi, Keshab M.; Mohan, Mahendra K.; Venugopala, Katharigatta N.; Nayak, Susanta K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1388 - 1391
• a: 7.3066 ± 0.0006 Å
• b: 11.5182 ± 0.0009 Å
• c: 20.2701 ± 0.0017 Å
• α: 90°
• β: 93.673 ± 0.002°
• γ: 90°
• Cell volume: 1702.4 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0706
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes