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Information card for entry 2242080
Preview
| Coordinates | 2242080.cif |
|---|---|
| Structure factors | 2242080.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl (4<i>R</i>)-4-(4-methoxybenzoyl)-4-{[(1<i>R</i>)-1-phenylethyl]carbamoyl}butanoate |
|---|---|
| Formula | C22 H25 N O5 |
| Calculated formula | C22 H25 N O5 |
| SMILES | O(c1ccc(cc1)C(=O)[C@H](C(=O)N[C@@H](c1ccccc1)C)CCC(=O)OC)C |
| Title of publication | Crystal structure of methyl (4<i>R</i>)-4-(4-methoxybenzoyl)-4-{[(1<i>R</i>)-1-phenylethyl]carbamoyl}butanoate |
| Authors of publication | Manchado, Alejandro; Salgado, Mateo M.; Vicente, Álvaro; Díez, David; Sanz, Francisca; Garrido, Narciso M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 503 - 506 |
| a | 23.739 ± 0.003 Å |
| b | 4.7791 ± 0.0005 Å |
| c | 18.0722 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2050.3 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1043 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.152 |
| Weighted residual factors for all reflections included in the refinement | 0.1633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.249 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2242080.cif 2242080.hkl |
| 194255 | 2017-03-15 | cif/ hkl/ Adding structures of 2242080 via cif-deposit CGI script. |
2242080.cif 2242080.hkl |
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Users of the data should acknowledge the original authors of the
structural data.