Information card for entry 2243399

Structure parameters

• Common name: 2'-(2-Nitrobenzoyloxy)acetophenone
• Chemical name: 2-Acetylphenyl 2-nitrobenzoate
• Formula: C15 H11 N O5
• Calculated formula: C15 H11 N O5
• SMILES: c1(ccccc1OC(=O)c1c(N(=O)=O)cccc1)C(=O)C
• Title of publication: Molecular and crystal structure, lattice energy and DFT calculations of two 2'-(nitrobenzoyloxy)acetophenone isomers
• Authors of publication: Bogdanov, Georgii; Bustos, Jenna; Glebov, Viktor; Oskolkov, Evgenii; Tillotson, John P.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 857 - 861
• a: 12.209 ± 0.005 Å
• b: 14.307 ± 0.006 Å
• c: 7.418 ± 0.003 Å
• α: 90°
• β: 92.815 ± 0.007°
• γ: 90°
• Cell volume: 1294.2 ± 0.9 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0505
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes