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Information card for entry 1507059
Preview
| Coordinates | 1507059.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7,8-Dithiabicyclo[4.2.1]nona-2,4-diene 7,7-dioxide |
|---|---|
| Formula | C7 H8 O2 S2 |
| Calculated formula | C7 H8 O2 S2 |
| SMILES | S1(=O)(=O)S[C@@H]2C[C@H]1C=CC=C2.S1(=O)(=O)S[C@H]2C[C@@H]1C=CC=C2 |
| Title of publication | First isolation of eclipsed vic-disulfoxide: 7,8-dithiabicyclo[4.2.1]nona-2,4-diene 7-exo,8-exo-dioxide. |
| Authors of publication | Ishii, Akihiko; Kashiura, Satoshi; Oshida, Hideaki; Nakayama, Juzo |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 15 |
| Pages of publication | 2623 - 2626 |
| a | 6.8235 ± 0.0008 Å |
| b | 10.803 ± 0.002 Å |
| c | 11.2552 ± 0.0014 Å |
| α | 90° |
| β | 107.058 ± 0.009° |
| γ | 90° |
| Cell volume | 793.2 ± 0.2 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0357 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507059.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507059.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507059.cif |
| 51646 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507057, 1507058, 1507059, 1507060 via cif-deposit CGI script. |
1507059.cif |
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Users of the data should acknowledge the original authors of the
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