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Information card for entry 1518342
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| Coordinates | 1518342.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,4-dibenzyl-6-(3-(2-bromophenyl)-3-oxo-1-phenylpropyl)piperazine-2,3,5-trione |
|---|---|
| Formula | C33 H27 Br N2 O4 |
| Calculated formula | C33 H27 Br N2 O4 |
| SMILES | N1(C(=O)C(=O)N(C(=O)[C@@H]1[C@@H](CC(=O)c1c(Br)cccc1)c1ccccc1)Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Highly enantioselective access to diketopiperazines via cinchona alkaloid catalyzed Michael additions |
| Authors of publication | Cabanillas, Alejandro; Davies, Christopher D.; Male, Louise; Simpkins, Nigel S. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 1350 |
| a | 9.7143 ± 0.0001 Å |
| b | 22.5934 ± 0.0001 Å |
| c | 12.6641 ± 0.0001 Å |
| α | 90° |
| β | 106.703 ± 0.001° |
| γ | 90° |
| Cell volume | 2662.23 ± 0.04 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0187 |
| Residual factor for significantly intense reflections | 0.0185 |
| Weighted residual factors for significantly intense reflections | 0.0475 |
| Weighted residual factors for all reflections included in the refinement | 0.0477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518342.cif |
| 133092 | 2015-03-06 | cif/ Updating files of 1518342, 1518343, 1518344, 1518345 Original log message: Adding full bibliography for 1518342--1518345.cif. |
1518342.cif |
| 127993 | 2014-11-29 | cif/ Adding structures of 1518342, 1518343, 1518344, 1518345 via cif-deposit CGI script. |
1518342.cif |
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Users of the data should acknowledge the original authors of the
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