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Information card for entry 1543432
Preview
| Coordinates | 1543432.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 N3 O3 S |
|---|---|
| Calculated formula | C21 H17 N3 O3 S |
| SMILES | S1[C@]2(NC(=O)[C@@]1([C@H]([C@@H]2N(=O)=O)c1ccccc1)C)c1nc2ccccc2cc1 |
| Title of publication | Asymmetric [4 + 2] annulation of 5H-thiazol-4-ones with a chiral dipeptide-based Brønsted base catalyst |
| Authors of publication | Zhu, Bo; Qiu, Shuai; Li, Jiangtao; Coote, Michelle L.; Lee, Richmond; Jiang, Zhiyong |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 9 |
| Pages of publication | 6060 |
| a | 18.9522 ± 0.0004 Å |
| b | 12.8653 ± 0.0002 Å |
| c | 33.3636 ± 0.001 Å |
| α | 90° |
| β | 96.738 ± 0.002° |
| γ | 90° |
| Cell volume | 8078.7 ± 0.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0673 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1371 |
| Weighted residual factors for all reflections included in the refinement | 0.1486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543432.cif |
| 186341 | 2016-09-10 | cif/ Updating files of 1543432, 1543433, 1543434 Original log message: Adding full bibliography for 1543432--1543434.cif. |
1543432.cif |
| 183368 | 2016-06-11 | cif/ Adding structures of 1543432, 1543433, 1543434 via cif-deposit CGI script. |
1543432.cif |
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Users of the data should acknowledge the original authors of the
structural data.