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Information card for entry 2311601
Preview
| Coordinates | 2311601.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Nitrophenyl)-2-oxoethyl 2-chlorobenzoate |
|---|---|
| Formula | C15 H10 Cl N O5 |
| Calculated formula | C15 H10 Cl N O5 |
| SMILES | Clc1c(C(=O)OCC(=O)c2ccc(N(=O)=O)cc2)cccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl 2-chloro-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 | 1792 - 1796 |
| a | 12.6646 ± 0.0018 Å |
| b | 12.4099 ± 0.0018 Å |
| c | 9.0902 ± 0.0013 Å |
| α | 90° |
| β | 99.947 ± 0.002° |
| γ | 90° |
| Cell volume | 1407.2 ± 0.3 Å3 |
| Cell temperature | 294 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 5 |
| 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 | 0.1016 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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 |
|---|---|---|---|
| 246012 (current) | 2019-12-25 | cif/ Adding structures of 2311601 via cif-deposit CGI script. |
2311601.cif |
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