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Information card for entry 2311599
Preview
| Coordinates | 2311599.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Nitrophenyl)-2-oxoethyl benzoate |
|---|---|
| Formula | C15 H11 N O5 |
| Calculated formula | C15 H11 N O5 |
| SMILES | O(CC(=O)c1ccc(N(=O)=O)cc1)C(=O)c1ccccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl benzoate. |
| Authors of publication | Sheshadri, S. N.; Chidan Kumar, C. S.; Naveen, S.; Veeraiah, M. K.; Raghava Reddy, Kakarla; Warad, Ismail |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | Pt 11 |
| Pages of publication | 1719 - 1723 |
| a | 7.3371 ± 0.0004 Å |
| b | 21.0051 ± 0.0011 Å |
| c | 8.3069 ± 0.0004 Å |
| α | 90° |
| β | 102.711 ± 0.001° |
| γ | 90° |
| Cell volume | 1248.86 ± 0.11 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0497 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311599.cif |
| 246009 | 2019-12-25 | cif/ Adding structures of 2311599 via cif-deposit CGI script. |
2311599.cif |
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Users of the data should acknowledge the original authors of the
structural data.