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Information card for entry 4030697
Preview
| Coordinates | 4030697.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 Cl O3 S |
|---|---|
| Calculated formula | C22 H23 Cl O3 S |
| SMILES | Clc1ccc(C(=O)[C@@H]2C[C@H](S[C@H]2CC(=O)OCC)c2ccc(cc2)C)cc1 |
| Title of publication | Diastereoselective Synthesis of Substituted Tetrahydrothiophenes and -thiopyrans via Thia-Prins Cyclization Reaction. |
| Authors of publication | Borah, Madhurjya; Gogoi, Paramartha; Indukuri, Kiran; Saikia, Anil K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 5 |
| Pages of publication | 2641 - 2648 |
| a | 5.7035 ± 0.0002 Å |
| b | 7.8753 ± 0.0003 Å |
| c | 45.6289 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2049.5 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| 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. |
4030697.cif |
| 178485 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06. |
4030697.cif |
| 134844 | 2015-04-04 | cif/ Updating files of 4030697 Original log message: Adding full bibliography for 4030697.cif. |
4030697.cif |
| 132160 | 2015-02-21 | cif/ Adding structures of 4030697 via cif-deposit CGI script. |
4030697.cif |
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Users of the data should acknowledge the original authors of the
structural data.