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Information card for entry 4030777
Preview
| Coordinates | 4030777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 Br2 O3 S |
|---|---|
| Calculated formula | C20 H20 Br2 O3 S |
| SMILES | Br[C@@H]1[C@](C(=O)SC)(O[C@@H](C[C@@H]1c1ccccc1)c1ccc(Br)cc1)OC.Br[C@H]1[C@@](C(=O)SC)(O[C@H](C[C@H]1c1ccccc1)c1ccc(Br)cc1)OC |
| Title of publication | ZnI2-Catalyzed Diastereoselective [4 + 2] Cycloadditions of β,γ-Unsaturated α-Ketothioesters with Olefins. |
| Authors of publication | Mal, Kanchan; Das, Supriya; Maiti, Nakul C.; Natarajan, Ramalingam; Das, Indrajit |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 6 |
| Pages of publication | 2972 - 2988 |
| a | 10.7344 ± 0.0008 Å |
| b | 15.1368 ± 0.0011 Å |
| c | 12.8068 ± 0.001 Å |
| α | 90° |
| β | 102.089 ± 0.005° |
| γ | 90° |
| Cell volume | 2034.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0897 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| 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. |
4030777.cif |
| 178486 | 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 4/03/07. |
4030777.cif |
| 134832 | 2015-04-04 | cif/ Updating files of 4030777, 4030778, 4030779, 4030780, 4030781, 4030782, 4030783, 4030784 Original log message: Adding full bibliography for 4030777--4030784.cif. |
4030777.cif |
| 133727 | 2015-03-10 | cif/ Adding structures of 4030777 via cif-deposit CGI script. |
4030777.cif |
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Users of the data should acknowledge the original authors of the
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