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Information card for entry 7117083
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| Coordinates | 7117083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3a' |
|---|---|
| Chemical name | Thiazolo Pyrone 3a' |
| Formula | C20 H17 N O2 S |
| Calculated formula | C20 H17 N O2 S |
| SMILES | s1c2[C@@H]([C@@H](C(=O)Oc2nc1c1ccccc1)CC)c1ccccc1 |
| Title of publication | Oxidative N-heterocyclic carbene catalyzed stereoselective annulation of simple aldehydes and 5-alkenyl thiazolones |
| Authors of publication | Li Lin; Yuhong Yang; Mei Wang; Luhao Lai; Yarong Guo; Rui Wang |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 8134 |
| a | 5.7825 ± 0.0017 Å |
| b | 20.098 ± 0.002 Å |
| c | 7.311 ± 0.0008 Å |
| α | 90° |
| β | 92.824 ± 0.015° |
| γ | 90° |
| Cell volume | 848.6 ± 0.3 Å3 |
| Cell temperature | 294.59 ± 0.1 K |
| Ambient diffraction temperature | 294.59 ± 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 | 0.0784 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1407 |
| Weighted residual factors for all reflections included in the refinement | 0.1877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.908 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117083.cif |
| 180284 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/70. |
7117083.cif |
| 135439 | 2015-04-30 | cif/ Adding structures of 7117082, 7117083 via cif-deposit CGI script. |
7117083.cif |
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Users of the data should acknowledge the original authors of the
structural data.