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Information card for entry 2020943
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| Coordinates | 2020943.cif |
|---|---|
| Structure factors | 2020943.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>RS</i>)-4-(2-Allyl-3,5-dimethylphenyl)-1-benzyl-3-phenylpiperazine-2,5-dione |
|---|---|
| Formula | C28 H28 N2 O2 |
| Calculated formula | C28 H28 N2 O2 |
| Title of publication | A versatile synthesis of cyclic dipeptides using the stepwise construction of the piperazine-2,5-dione ring from simple precursors: synthetic sequence and the structure of a representative product, (3<i>RS</i>)-4-(2-allyl-3,5-dimethylphenyl)-1-benzyl-3-phenylpiperazine-2,5-dione |
| Authors of publication | Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| a | 23.3641 ± 0.0008 Å |
| b | 10.0825 ± 0.0003 Å |
| c | 21.4524 ± 0.0007 Å |
| α | 90° |
| β | 115.885 ± 0.001° |
| γ | 90° |
| Cell volume | 4546.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0787 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205353 (current) | 2018-01-18 | cif/ hkl/ Adding structures of 2020943 via cif-deposit CGI script. |
2020943.cif 2020943.hkl |
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Users of the data should acknowledge the original authors of the
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