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Information card for entry 2243398
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| Coordinates | 2243398.cif |
|---|---|
| Structure factors | 2243398.hkl |
| Original IUCr paper | HTML |
| Common name | 2'-(4-Nitrobenzoyloxy)acetophenone 0.07-hydrate |
|---|---|
| Chemical name | 2-Acetylphenyl 4-nitrobenzoate 0.07-hydrate |
| Formula | C15 H11.15 N O5.07 |
| Calculated formula | C15 H11.148 N O5.074 |
| 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 | 26.225 ± 0.006 Å |
| b | 7.9955 ± 0.0017 Å |
| c | 13.772 ± 0.003 Å |
| α | 90° |
| β | 111.08 ± 0.003° |
| γ | 90° |
| Cell volume | 2694.5 ± 1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.15 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0606 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
2243398.cif 2243398.hkl |
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Users of the data should acknowledge the original authors of the
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