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Information card for entry 7154980
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| Coordinates | 7154980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3 S ,4 R )-3-(Ethoxycarbonyl)-1-oxo-3-(thiophen-2-yl)isochro mane-4-carboxylic acid |
|---|---|
| Formula | C17 H14 O6 S |
| Calculated formula | C17 H14 O6 S |
| SMILES | s1c(ccc1)[C@@]1(C(=O)OCC)[C@H](C(=O)O)c2c(C(=O)O1)cccc2 |
| Title of publication | Catalytic formal cycloadditions between anhydrides and ketones: excellent enantio and diastereocontrol, controllable decarboxylation and the formation of adjacent quaternary stereocentres. |
| Authors of publication | Cornaggia, Claudio; Gundala, Sivaji; Manoni, Francesco; Gopalasetty, Nagaraju; Connon, Stephen J. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 3040 - 3046 |
| a | 8.5357 ± 0.0003 Å |
| b | 12.3308 ± 0.0004 Å |
| c | 14.9954 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1578.3 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1582 |
| Weighted residual factors for all reflections included in the refinement | 0.1591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154980.cif |
| 206489 | 2018-02-18 | cif/7 Fixing some Z values and formulae |
7154980.cif |
| 181789 | 2016-04-05 | cif/ Updating files of 7154979, 7154980, 7154981 Original log message: Adding full bibliography for 7154979--7154981.cif. |
7154980.cif |
| 176742 | 2016-02-19 | cif/ Adding structures of 7154979, 7154980, 7154981 via cif-deposit CGI script. |
7154980.cif |
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Users of the data should acknowledge the original authors of the
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