Information card for entry 2220968

Structure parameters

• Chemical name: Ethyl 4-fluoro-3-nitrobenzoate
• Formula: C9 H8 F N O4
• Calculated formula: C9 H8 F N O4
• SMILES: Fc1ccc(cc1N(=O)=O)C(=O)OCC
• Title of publication: Ethyl 4-fluoro-3-nitrobenzoate
• Authors of publication: Narendra Babu, Shivanagere Nagojappa; Abdul Rahim, Aisyah Saad; Osman, Hasnah; Razak, Ibrahim Abdul; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o556
• a: 9.9246 ± 0.0003 Å
• b: 13.2883 ± 0.0003 Å
• c: 6.931 ± 0.0002 Å
• α: 90°
• β: 94.41 ± 0.002°
• γ: 90°
• Cell volume: 911.36 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes