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Information card for entry 2243660
Preview
| Coordinates | 2243660.cif |
|---|---|
| Structure factors | 2243660.hkl |
| Original paper (by DOI) | HTML |
| Common name | (2-(4-Bromobenzoyloxy)acetamide) 4-Bromo-benzoic acid carbamoylmethyl ester |
|---|---|
| Chemical name | 2-Amino-2-oxoethyl 4-bromobenzoate |
| Formula | C9 H8 Br N O3 |
| Calculated formula | C9 H8 Br N O3 |
| SMILES | Brc1ccc(cc1)C(=O)OCC(=O)N |
| Title of publication | Crystal structures of 2-amino-2-oxoethyl 4-bromobenzoate, 2-amino-2-oxoethyl 4-nitrobenzoate and 2-amino-2-oxoethyl 4-aminobenzoate monohydrate |
| Authors of publication | Sapayev, F. A.; Okmanov, R. Ya.; Kholikov, T. S.; Tadjimukhamedov, Kh. S.; Tashkhodjaev, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 12 |
| Pages of publication | 1805 - 1809 |
| a | 18.623 ± 0.004 Å |
| b | 4.8255 ± 0.001 Å |
| c | 23.195 ± 0.005 Å |
| α | 90° |
| β | 112.96 ± 0.03° |
| γ | 90° |
| Cell volume | 1919.3 ± 0.8 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1297 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258722 (current) | 2020-11-04 | cif/ hkl/ Adding structures of 2243660, 2243661, 2243662 via cif-deposit CGI script. |
2243660.cif 2243660.hkl |
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Users of the data should acknowledge the original authors of the
structural data.