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Information card for entry 2243399
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| Coordinates | 2243399.cif |
|---|---|
| Structure factors | 2243399.hkl |
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252208 (current) | 2020-05-20 | cif/ hkl/ Adding structures of 2243398, 2243399 via cif-deposit CGI script. |
2243399.cif 2243399.hkl |
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Users of the data should acknowledge the original authors of the
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