Information card for entry 4029597

Structure parameters

• Chemical name: Diethyl 2-fluoro-2-(2-nitrophenyl)-malonate
• Formula: C13 H14 F N O6
• Calculated formula: C13 H14 F N O6
• SMILES: FC(c1c(N(=O)=O)cccc1)(C(=O)OCC)C(=O)OCC
• Title of publication: Syntheses of fluorooxindole and 2-fluoro-2-arylacetic acid derivatives from diethyl 2-fluoromalonate ester.
• Authors of publication: Harsanyi, Antal; Sandford, Graham; Yufit, Dmitri S.; Howard, Judith Ak
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 1213 - 1219
• a: 7.6353 ± 0.0011 Å
• b: 8.0212 ± 0.0017 Å
• c: 12.559 ± 0.003 Å
• α: 88.846 ± 0.019°
• β: 76.201 ± 0.017°
• γ: 66.218 ± 0.017°
• Cell volume: 681 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.1339
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No