Information card for entry 2239384

Structure parameters

• Common name: 4-formyl-2-nitrophenyl benzoate
• Chemical name: 4-Formyl-2-nitrophenyl benzoate
• Formula: C14 H9 N O5
• Calculated formula: C14 H9 N O5
• SMILES: O=C(Oc1c(N(=O)=O)cc(cc1)C=O)c1ccccc1
• Title of publication: 4-Formyl-2-nitrophenyl benzoate
• Authors of publication: Moreno-Fuquen, Rodolfo; Hernandez, Geraldine; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o268
• a: 11.3478 ± 0.0011 Å
• b: 3.7101 ± 0.0005 Å
• c: 27.723 ± 0.002 Å
• α: 90°
• β: 94.979 ± 0.009°
• γ: 90°
• Cell volume: 1162.8 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0979
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes