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Information card for entry 1517961
Preview
| Coordinates | 1517961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N O6 S |
|---|---|
| Calculated formula | C19 H17 N O6 S |
| SMILES | S(c1ccc(OC)cc1)C(=O)[C@]1([C@H](c2ccccc2OC1=O)CN(=O)=O)C |
| Title of publication | Organocatalytic route to dihydrocoumarins and dihydroquinolinones in all stereochemical configurations. |
| Authors of publication | Engl, Oliver D.; Fritz, Sven P.; Käslin, Alexander; Wennemers, Helma |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 20 |
| Pages of publication | 5454 - 5457 |
| a | 24.1913 ± 0.0012 Å |
| b | 6.4335 ± 0.0003 Å |
| c | 11.2245 ± 0.0006 Å |
| α | 90° |
| β | 91.281 ± 0.002° |
| γ | 90° |
| Cell volume | 1746.49 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.99 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 | 0.029 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0649 |
| Weighted residual factors for all reflections included in the refinement | 0.0661 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517961.cif |
| 176729 | 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. |
1517961.cif |
| 127250 | 2014-11-12 | cif/ Updating files of 1517961 Original log message: Adding full bibliography for 1517961.cif. |
1517961.cif |
| 125114 | 2014-10-08 | cif/ Adding structures of 1517961 via cif-deposit CGI script. |
1517961.cif |
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Users of the data should acknowledge the original authors of the
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