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Information card for entry 2241416
Preview
| Coordinates | 2241416.cif |
|---|---|
| Structure factors | 2241416.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-(2-{1-[<i>N</i>-(4-bromophenyl)-2-oxo-2-phenylacetamido]-2-<i>tert</i>-butylamino-2-oxoethyl]-1<i>H</i>-pyrrol-1-yl)acetate |
|---|---|
| Formula | C28 H30 Br N3 O5 |
| Calculated formula | C28 H30 Br N3 O5 |
| SMILES | Brc1ccc(cc1)N(C(c1cccn1CC(=O)OCC)C(=O)NC(C)(C)C)C(=O)C(=O)c1ccccc1 |
| Title of publication | Crystal structure of ethyl 2-(2-{1-[<i>N</i>-(4-bromophenyl)-2-oxo-2-phenylacetamido]-2-<i>tert</i>-butylamino-2-oxoethyl}-1<i>H</i>-pyrrol-1-yl)acetate |
| Authors of publication | Moriguchi, Tetsuji; Jalli, Venkataprasad; Krishnamurthy, Suvratha; Tsuge, Akihiko; Yoza, Kenji |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1049 - o1050 |
| a | 11.656 ± 0.003 Å |
| b | 17.997 ± 0.005 Å |
| c | 13.463 ± 0.004 Å |
| α | 90° |
| β | 97.351 ± 0.003° |
| γ | 90° |
| Cell volume | 2801 ± 1.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0679 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.352 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241416.cif 2241416.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241416.cif 2241416.hkl |
| 171508 | 2015-12-14 | cif/ hkl/ Adding structures of 2241416 via cif-deposit CGI script. |
2241416.cif 2241416.hkl |
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