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Information card for entry 7213259
Preview
| Coordinates | 7213259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H18 O4 S3 |
|---|---|
| Calculated formula | C19 H18 O4 S3 |
| SMILES | S(=O)(=O)(Oc1c(SC)c(SC)c(O)c2c1[C@H]1C[C@@H]2C=C1)c1ccccc1.S(=O)(=O)(Oc1c(SC)c(SC)c(O)c2c1[C@@H]1C[C@H]2C=C1)c1ccccc1 |
| Title of publication | New reductive addition of hard nucleophiles to 6,7-bis(methylsulfanyl)-1,4-dihydro-1,4-methanonaphthalene-5,8-dione |
| Authors of publication | Di Vitta, Claudio; de Arruda Campos, Ivan P.; Farah, João P. S.; Zukerman-Schpector, Júlio |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2000 |
| Journal issue | 21 |
| Pages of publication | 3692 |
| a | 20.672 ± 0.002 Å |
| b | 10.8482 ± 0.0009 Å |
| c | 8.7192 ± 0.0009 Å |
| α | 90° |
| β | 104.683 ± 0.007° |
| γ | 90° |
| Cell volume | 1891.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1001 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1261 |
| Weighted residual factors for all reflections included in the refinement | 0.1563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7213259.cif |
| 180463 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/32. |
7213259.cif |
| 95975 | 2014-01-28 | cif/ Adding structures of 7213259 via cif-deposit CGI script. |
7213259.cif |
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Users of the data should acknowledge the original authors of the
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