Information card for entry 2023204

Structure parameters

• Chemical name: Ethyl 4-amino-3,5-difluorobenzoate
• Formula: C9 H9 F2 N O2
• Calculated formula: C9 H9 F2 N O2
• Title of publication: Synthesis, molecular and crystal structures of 4-amino-3,5-difluorobenzonitrile, ethyl 4-amino-3,5-difluorobenzoate, and diethyl 4,4′-(diazene-1,2-diyl)bis(3,5-difluorobenzoate)
• Authors of publication: Novikov, Egor M.; Guillen Campos, Jesus; Read de Alaniz, Javier; Fonari, Marina S.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 14.877 ± 0.003 Å
• b: 8.9995 ± 0.0018 Å
• c: 13.635 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1825.5 ± 0.7 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No