Information card for entry 2238887

Structure parameters

• Chemical name: 4-Formyl-2-nitrophenyl 2-chlorobenzoate
• Formula: C14 H8 Cl N O5
• Calculated formula: C14 H8 Cl N O5
• SMILES: Clc1c(cccc1)C(=O)Oc1ccc(cc1N(=O)=O)C=O
• Title of publication: 4-Formyl-2-nitrophenyl 2-chlorobenzoate
• Authors of publication: Moreno-Fuquen, Rodolfo; Hernandez, Geraldine; Ellena, Javier; De Simone, Carlos A.; Tenorio, Juan C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1806
• a: 16.2367 ± 0.0007 Å
• b: 7.1047 ± 0.0002 Å
• c: 11.4018 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1315.28 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No