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Information card for entry 1554810
Preview
| Coordinates | 1554810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H22 O3 |
|---|---|
| Calculated formula | C24 H22 O3 |
| SMILES | c12c(c3ccccc3)cccc1CCC[C@@H]2OC(=O)[C@@H](O)c1ccccc1.c12c(c3ccccc3)cccc1CCC[C@H]2OC(=O)[C@H](O)c1ccccc1 |
| Title of publication | Development of a new family of chiral auxiliaries. |
| Authors of publication | Gelat, Fabien; Richard, Vincent; Berger, Olivier; Montchamp, Jean-Luc |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 1819 - 1821 |
| a | 14.8194 ± 0.0008 Å |
| b | 23.1341 ± 0.0013 Å |
| c | 17.3079 ± 0.001 Å |
| α | 90° |
| β | 104.994 ± 0.002° |
| γ | 90° |
| Cell volume | 5731.7 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1421 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554810.cif |
| 238132 | 2019-11-24 | cif/ Adding structures of 1554810 via cif-deposit CGI script. |
1554810.cif |
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Users of the data should acknowledge the original authors of the
structural data.