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Information card for entry 4038499
Preview
| Coordinates | 4038499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 Br O4 S |
|---|---|
| Calculated formula | C22 H19 Br O4 S |
| SMILES | Brc1ccc([C@H]2[C@]3([C@H](C(=O)OCC)CC(=O)C2)C(=O)c2ccccc2S3)cc1 |
| Title of publication | Access to Spirocyclic Benzothiophenones with Multiple Stereocenters via an Organocatalytic Cascade Reaction. |
| Authors of publication | Formánek, Bedřich; Tauchman, Jiří; Císařová, Ivana; Veselý, Jan |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 13 |
| Pages of publication | 8510 - 8521 |
| a | 11.0046 ± 0.0004 Å |
| b | 11.4721 ± 0.0004 Å |
| c | 15.6538 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1976.23 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0197 |
| Residual factor for significantly intense reflections | 0.0182 |
| Weighted residual factors for significantly intense reflections | 0.0439 |
| Weighted residual factors for all reflections included in the refinement | 0.0445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4038499.cif |
| 253739 | 2020-07-04 | cif/ Updating files of 4038499 Original log message: Adding full bibliography for 4038499.cif. |
4038499.cif |
| 253185 | 2020-06-17 | cif/ Adding structures of 4038499 via cif-deposit CGI script. |
4038499.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.