Information card for entry 7061448

Structure parameters

• Common name: 2-arylaminophenyl benzoate
• Chemical name: 5-Methyl-2-((2,4,6-trinitrophenyl)amino)phenyl benzoate
• Formula: C20 H14 N4 O8
• Calculated formula: C20 H14 N4 O8
• SMILES: O(C(=O)c1ccccc1)c1c(Nc2c(N(=O)=O)cc(N(=O)=O)cc2N(=O)=O)ccc(c1)C
• Title of publication: A four-step cascade reaction involving O[1,3] sigmatropic shift and Smiles rearrangements as key steps
• Authors of publication: Zhang, Guangyu; Xu, Jiaxi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 9322 - 9330
• a: 12.4462 ± 0.0007 Å
• b: 6.6861 ± 0.0004 Å
• c: 23.1127 ± 0.0009 Å
• α: 90°
• β: 98.124 ± 0.005°
• γ: 90°
• Cell volume: 1904.06 ± 0.17 ų
• Cell temperature: 113.1 ± 0.14 K
• Ambient diffraction temperature: 113.1 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No